4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid

C21H25NO3S — CID 22143911

IUPAC4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(S)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO3S/c1-14(2)12-18(21(24)25)22-20(23)19(26)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQLTJNPBRZCWAQQ-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.81
Rot. Bonds8

About 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid

4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid (PubChem CID 22143911) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
PubChem CID22143911
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(S)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO3S/c1-14(2)12-18(21(24)25)22-20(23)19(26)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQLTJNPBRZCWAQQ-UHFFFAOYSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.81
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

(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175763051
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid (CID 22143911) is 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid is CC(C)CC(NC(=O)C(S)Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid?
The InChIKey is QLTJNPBRZCWAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-14(2)12-18(21(24)25)22-20(23)19(26)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid?
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid has a molecular weight of 371.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 22143911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).