(3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid

C25H26ClN3O5S — CID 166650309

IUPAC(3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid
SMILESCCS(=O)(=O)c1ccc([C@H](CC(=O)O)NC(=O)c2cnc(N[C@@H](C)c3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C25H26ClN3O5S/c1-3-35(33,34)20-11-9-18(10-12-20)22(14-23(30)31)29-25(32)19-13-21(26)24(27-15-19)28-16(2)17-7-5-4-6-8-17/h4-13,15-16,22H,3,14H2,1-2H3,(H,27,28)(H,29,32)(H,30,31)/t16-,22-/m0/s1
InChIKeyAZOSGXNDDHDFMU-AOMKIAJQSA-N
MW516.02 g/mol
LogP4.65
Rot. Bonds10

About (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid

(3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid (PubChem CID 166650309) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid
PubChem CID166650309
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name(3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid
SMILESCCS(=O)(=O)c1ccc([C@H](CC(=O)O)NC(=O)c2cnc(N[C@@H](C)c3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C25H26ClN3O5S/c1-3-35(33,34)20-11-9-18(10-12-20)22(14-23(30)31)29-25(32)19-13-21(26)24(27-15-19)28-16(2)17-7-5-4-6-8-17/h4-13,15-16,22H,3,14H2,1-2H3,(H,27,28)(H,29,32)(H,30,31)/t16-,22-/m0/s1
InChIKeyAZOSGXNDDHDFMU-AOMKIAJQSA-N
XLogP4.65
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-6-(methylamino)-N-(1-phenylpropyl)pyridine-3-carboxamide
CID 62304573
5-chloro-6-(1-phenylpropylamino)pyridine-3-carboxylic acid
CID 62305236
5-chloro-N-methylsulfonyl-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxamide
CID 146154675
2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41134747
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461561
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166644408
6-chloro-N-(1-phenylpropyl)pyridine-3-carboxamide
CID 17168005
5-chloro-N-[1-(2-chlorophenyl)ethyl]-6-hydrazinylpyridine-3-carboxamide
CID 62247507
5-chloro-N-[1-(3-fluorophenyl)ethyl]-6-(methylamino)pyridine-3-carboxamide
CID 62174665
N-[1-(3-bromophenyl)ethyl]-5-chloro-6-hydrazinylpyridine-3-carboxamide
CID 62237377

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid (CID 166650309) is (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid is CCS(=O)(=O)c1ccc([C@H](CC(=O)O)NC(=O)c2cnc(N[C@@H](C)c3ccccc3)c(Cl)c2)cc1.
What is the InChIKey of (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
The InChIKey is AZOSGXNDDHDFMU-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-3-35(33,34)20-11-9-18(10-12-20)22(14-23(30)31)29-25(32)19-13-21(26)24(27-15-19)28-16(2)17-7-5-4-6-8-17/h4-13,15-16,22H,3,14H2,1-2H3,(H,27,28)(H,29,32)(H,30,31)/t16-,22-/m0/s1.
What are the key properties of (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
(3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid has a molecular weight of 516.02 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-chloro-6-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 166650309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).