2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid

C14H20N2O4S — CID 91746319

IUPAC2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-21(20)8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyYOUUHQUDFVVAKB-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.11
Rot. Bonds8

About 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid

2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid (PubChem CID 91746319) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
PubChem CID91746319
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-21(20)8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyYOUUHQUDFVVAKB-UHFFFAOYSA-N
XLogP-0.11
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 73348687
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
CID 97041677
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide
CID 13042176
2-amino-N-(1-methylsulfinylpropan-2-yl)-3-phenylpropanamide
CID 113486466
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065
benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate
CID 147637512

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid (CID 91746319) is 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid is CS(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid?
The InChIKey is YOUUHQUDFVVAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(20)8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid?
2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid has a molecular weight of 312.39 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 91746319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).