(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid

C24H25N3O3S — CID 59927212

IUPAC(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H25N3O3S/c1-31-14-12-21(24(29)30)27-23(28)19-11-10-17(16-26-22-9-5-6-13-25-22)15-20(19)18-7-3-2-4-8-18/h2-11,13,15,21H,12,14,16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyDVBIWCIWRDRIML-NRFANRHFSA-N
MW435.55 g/mol
LogP4.30
Rot. Bonds10

About (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid (PubChem CID 59927212) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
PubChem CID59927212
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H25N3O3S/c1-31-14-12-21(24(29)30)27-23(28)19-11-10-17(16-26-22-9-5-6-13-25-22)15-20(19)18-7-3-2-4-8-18/h2-11,13,15,21H,12,14,16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyDVBIWCIWRDRIML-NRFANRHFSA-N
XLogP4.30
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide
CID 20624305
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
CID 54192764
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699616
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59953435
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59949591
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoic acid
CID 11296263

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid (CID 59927212) is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid?
The InChIKey is DVBIWCIWRDRIML-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-31-14-12-21(24(29)30)27-23(28)19-11-10-17(16-26-22-9-5-6-13-25-22)15-20(19)18-7-3-2-4-8-18/h2-11,13,15,21H,12,14,16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid has a molecular weight of 435.55 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 59927212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).