(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C20H23NO3S — CID 25033280

IUPAC(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO3S/c1-13(2)18(25)19(22)21-17(20(23)24)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,25H,12H2,1-2H3,(H,21,22)(H,23,24)/t17-,18-/m0/s1
InChIKeyPRAUQXGSSFLOAP-ROUUACIJSA-N
MW357.48 g/mol
LogP3.42
Rot. Bonds7

About (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 25033280) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID25033280
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO3S/c1-13(2)18(25)19(22)21-17(20(23)24)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,25H,12H2,1-2H3,(H,21,22)(H,23,24)/t17-,18-/m0/s1
InChIKeyPRAUQXGSSFLOAP-ROUUACIJSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
2-[[4-methylsulfanyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155721
(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155722
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 102267737
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 25033280) is (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is PRAUQXGSSFLOAP-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13(2)18(25)19(22)21-17(20(23)24)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,25H,12H2,1-2H3,(H,21,22)(H,23,24)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 357.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 25033280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).