(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C28H31NO3S — CID 59953453

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CCCc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H31NO3S/c1-20-9-6-7-14-23(20)25-19-22(13-8-12-21-10-4-3-5-11-21)15-16-24(25)27(30)29-26(28(31)32)17-18-33-2/h3-7,9-11,14-16,19,26H,8,12-13,17-18H2,1-2H3,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyQHXDPAUKJXYIJY-SANMLTNESA-N
MW461.63 g/mol
LogP5.77
Rot. Bonds11

About (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953453) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59953453
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CCCc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H31NO3S/c1-20-9-6-7-14-23(20)25-19-22(13-8-12-21-10-4-3-5-11-21)15-16-24(25)27(30)29-26(28(31)32)17-18-33-2/h3-7,9-11,14-16,19,26H,8,12-13,17-18H2,1-2H3,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyQHXDPAUKJXYIJY-SANMLTNESA-N
XLogP5.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953453) is (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CCCc2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QHXDPAUKJXYIJY-SANMLTNESA-N. The full InChI is InChI=1S/C28H31NO3S/c1-20-9-6-7-14-23(20)25-19-22(13-8-12-21-10-4-3-5-11-21)15-16-24(25)27(30)29-26(28(31)32)17-18-33-2/h3-7,9-11,14-16,19,26H,8,12-13,17-18H2,1-2H3,(H,29,30)(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 461.63 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).