(2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C25H27N3O3S — CID 10694815

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H27N3O3S/c1-17-6-3-4-8-20(17)22-14-18(15-27-19-7-5-12-26-16-19)9-10-21(22)24(29)28-23(25(30)31)11-13-32-2/h3-10,12,14,16,23,27H,11,13,15H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyMMCJARKTEMMIEM-QHCPKHFHSA-N
MW449.58 g/mol
LogP4.61
Rot. Bonds10

About (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10694815) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10694815
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H27N3O3S/c1-17-6-3-4-8-20(17)22-14-18(15-27-19-7-5-12-26-16-19)9-10-21(22)24(29)28-23(25(30)31)11-13-32-2/h3-10,12,14,16,23,27H,11,13,15H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyMMCJARKTEMMIEM-QHCPKHFHSA-N
XLogP4.61
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

[4-(N-Benzyl-N-3-pyridylaminomethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10459917
(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530496
(S)-2-({5-[(Cyclohexylmethyl-pyridin-3-yl-amino)-methyl]-2''-methyl-biphenyl-2-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 10530610
4-(3-Pyridylthiomethyl)-2-(2-methylphenyl)benzoyl methionine
CID 10576186
(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10721552
(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622881
(2S)-2-[[4-[(E)-2-(4-benzoyl-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622885
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622887
(2S)-2-[[4-[(E)-2-[4-[cyclohexyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375067
(2S)-2-[[4-[(E)-2-isoquinolin-4-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375191
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10478749
(2S)-2-[[4-[(E)-2-[4-[hydroxy(diphenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10694815) is (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MMCJARKTEMMIEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17-6-3-4-8-20(17)22-14-18(15-27-19-7-5-12-26-16-19)9-10-21(22)24(29)28-23(25(30)31)11-13-32-2/h3-10,12,14,16,23,27H,11,13,15H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 449.58 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-[(pyridin-3-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10694815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).