2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid

C15H21NO4S — CID 70079893

IUPAC2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid
SMILESCSC(CCNC(CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-21-13(15(19)20)9-10-16-12(14(17)18)8-7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyUDNRQWYQKSKGBV-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.87
Rot. Bonds10

About 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid

2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid (PubChem CID 70079893) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid
PubChem CID70079893
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid
SMILESCSC(CCNC(CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-21-13(15(19)20)9-10-16-12(14(17)18)8-7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyUDNRQWYQKSKGBV-UHFFFAOYSA-N
XLogP1.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
fermium;2-(oxomethylamino)-4-phenylbutanoic acid
CID 166481870
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid
CID 70073749
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907
(2R)-2-(ethylamino)-5-phenylpentanoic acid
CID 151918023
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid (CID 70079893) is 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid is CSC(CCNC(CCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid?
The InChIKey is UDNRQWYQKSKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-21-13(15(19)20)9-10-16-12(14(17)18)8-7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid?
2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70079893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).