Home > Compound List > Compound details
76079-03-3 molecular structure
click picture or here to close

(2S)-6-amino-2-{2-[3-(furan-2-yl)prop-2-enamido]propanamido}hexanoic acid

ChemBase ID: 105031
Molecular Formular: C16H23N3O5
Molecular Mass: 337.37092
Monoisotopic Mass: 337.16377085
SMILES and InChIs

SMILES:
CC(NC(=O)/C=C/c1ccco1)C(=O)N[C@@H](CCCCN)C(=O)O
Canonical SMILES:
NCCCC[C@@H](C(=O)O)NC(=O)C(NC(=O)/C=C/c1ccco1)C
InChI:
InChI=1S/C16H23N3O5/c1-11(18-14(20)8-7-12-5-4-10-24-12)15(21)19-13(16(22)23)6-2-3-9-17/h4-5,7-8,10-11,13H,2-3,6,9,17H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t11?,13-/m0/s1
InChIKey:
BZUABSYGNBFITP-YUZLPWPTSA-N

Cite this record

CBID:105031 http://www.chembase.cn/molecule-105031.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-amino-2-{2-[3-(furan-2-yl)prop-2-enamido]propanamido}hexanoic acid
IUPAC Traditional name
(2S)-6-amino-2-{2-[3-(furan-2-yl)prop-2-enamido]propanamido}hexanoic acid
Synonyms
N-(3-(2-FURYL)ACRYLOYL)-L-ALANYL-LYSINE
CAS Number
76079-03-3
PubChem SID
162093104
PubChem CID
71299740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158211 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5717573  H Acceptors
H Donor LogD (pH = 5.5) -2.2754064 
LogD (pH = 7.4) -2.2718704  Log P -2.2715633 
Molar Refractivity 87.3578 cm3 Polarizability 33.66618 Å3
Polar Surface Area 134.66 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158211 external link
White to light yellow powder
Substrate for human plasma carboxypeptidase N.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Plummer, T.H. and Kimmel, M.T., Anal. Biochem. , 9 : 2784, (1970).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle