(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid

C15H21NO3S — CID 28939617

IUPAC(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-20-11-10-13(15(18)19)16-14(17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyBZAWFOWRAPOQKM-ZDUSSCGKSA-N
MW295.40 g/mol
LogP2.33
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid (PubChem CID 28939617) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
PubChem CID28939617
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-20-11-10-13(15(18)19)16-14(17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyBZAWFOWRAPOQKM-ZDUSSCGKSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 82031433
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid (CID 28939617) is (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid is CSCC[C@H](NC(=O)CCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid?
The InChIKey is BZAWFOWRAPOQKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-20-11-10-13(15(18)19)16-14(17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid is sourced from PubChem (CID 28939617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).