-
2-[2-(2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetamido)-3-(4-nitrophenyl)propanamido]acetic acid
-
ChemBase ID:
132718
-
Molecular Formular:
C28H32N6O9S
-
Molecular Mass:
628.65348
-
Monoisotopic Mass:
628.19514763
-
SMILES and InChIs
SMILES:
CC(C(=O)NCC(=O)NC(Cc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
Canonical SMILES:
O=C(NC(C(=O)NCC(=O)O)Cc1ccc(cc1)[N+](=O)[O-])CNC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
InChI:
InChI=1S/C28H32N6O9S/c1-17(32-44(42,43)24-9-5-6-20-21(24)7-4-8-23(20)33(2)3)27(38)29-15-25(35)31-22(28(39)30-16-26(36)37)14-18-10-12-19(13-11-18)34(40)41/h4-13,17,22,32H,14-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,36,37)
InChIKey:
MIHGGGACSSHXPY-UHFFFAOYSA-N
-
Cite this record
CBID:132718 http://www.chembase.cn/molecule-132718.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[2-(2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetamido)-3-(4-nitrophenyl)propanamido]acetic acid
|
|
|
IUPAC Traditional name
|
[2-(2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetamido)-3-(4-nitrophenyl)propanamido]acetic acid
|
|
|
Synonyms
|
N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.4016147
|
H Acceptors
|
10
|
H Donor
|
5
|
LogD (pH = 5.5)
|
-1.2865024
|
LogD (pH = 7.4)
|
-2.592111
|
Log P
|
-0.5627923
|
Molar Refractivity
|
159.418 cm3
|
Polarizability
|
62.07253 Å3
|
Polar Surface Area
|
219.83 Å2
|
Rotatable Bonds
|
13
|
Lipinski's Rule of Five
|
false
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent