(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid

C13H18N2O3S — CID 104898570

IUPAC(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-19-8-7-10(14)12(16)15-11(13(17)18)9-5-3-2-4-6-9/h2-6,10-11H,7-8,14H2,1H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyQMJJZFAHJZTFJO-QWRGUYRKSA-N
MW282.37 g/mol
LogP1.01
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid (PubChem CID 104898570) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
PubChem CID104898570
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-19-8-7-10(14)12(16)15-11(13(17)18)9-5-3-2-4-6-9/h2-6,10-11H,7-8,14H2,1H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyQMJJZFAHJZTFJO-QWRGUYRKSA-N
XLogP1.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315305
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
CID 52994195
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid (CID 104898570) is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid is CSCC[C@H](N)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid?
The InChIKey is QMJJZFAHJZTFJO-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-19-8-7-10(14)12(16)15-11(13(17)18)9-5-3-2-4-6-9/h2-6,10-11H,7-8,14H2,1H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid has a molecular weight of 282.37 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 104898570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).