(2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid

C28H26N2O5S — CID 142862187

IUPAC(2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H](CC3=CC=C(c4ccccc4)CC3)C(=O)O)n2)cc1
InChIInChI=1S/C28H26N2O5S/c1-36(34,35)23-16-14-22(15-17-23)24-8-5-9-25(29-24)27(31)30-26(28(32)33)18-19-10-12-21(13-11-19)20-6-3-2-4-7-20/h2-10,12,14-17,26H,11,13,18H2,1H3,(H,30,31)(H,32,33)/t26-/m0/s1
InChIKeyMIPDIDKTACADLF-SANMLTNESA-N
MW502.59 g/mol
LogP4.53
Rot. Bonds8

About (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid

(2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid (PubChem CID 142862187) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid
PubChem CID142862187
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name(2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H](CC3=CC=C(c4ccccc4)CC3)C(=O)O)n2)cc1
InChIInChI=1S/C28H26N2O5S/c1-36(34,35)23-16-14-22(15-17-23)24-8-5-9-25(29-24)27(31)30-26(28(32)33)18-19-10-12-21(13-11-19)20-6-3-2-4-7-20/h2-10,12,14-17,26H,11,13,18H2,1H3,(H,30,31)(H,32,33)/t26-/m0/s1
InChIKeyMIPDIDKTACADLF-SANMLTNESA-N
XLogP4.53
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(6-phenylpyridine-2-carbonyl)amino]butanedioic acid
CID 155969180
(2S)-2-[[6-(4-fluorophenyl)pyridine-2-carbonyl]amino]butanoic acid
CID 170211571
(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717714
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45142211
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
6-N-[1-(4-methylsulfonylphenyl)ethyl]-2-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024948
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene
CID 158321253
tert-butyl (4S)-5-(4-ethylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233669
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
tert-butyl (4S)-5-(4-butylsulfonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid (CID 142862187) is (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid is CS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H](CC3=CC=C(c4ccccc4)CC3)C(=O)O)n2)cc1.
What is the InChIKey of (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid?
The InChIKey is MIPDIDKTACADLF-SANMLTNESA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-36(34,35)23-16-14-22(15-17-23)24-8-5-9-25(29-24)27(31)30-26(28(32)33)18-19-10-12-21(13-11-19)20-6-3-2-4-7-20/h2-10,12,14-17,26H,11,13,18H2,1H3,(H,30,31)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid?
(2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid has a molecular weight of 502.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(4-methylsulfonylphenyl)pyridine-2-carbonyl]amino]-3-(4-phenylcyclohexa-1,3-dien-1-yl)propanoic acid is sourced from PubChem (CID 142862187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).