(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid

C14H20N2O3S — CID 62489293

IUPAC(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)(N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-14(15,10-6-4-3-5-7-10)13(19)16-11(12(17)18)8-9-20-2/h3-7,11H,8-9,15H2,1-2H3,(H,16,19)(H,17,18)/t11-,14?/m0/s1
InChIKeyWUQHSUSPWFFXOH-ZSOXZCCMSA-N
MW296.39 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 62489293) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID62489293
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)(N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-14(15,10-6-4-3-5-7-10)13(19)16-11(12(17)18)8-9-20-2/h3-7,11H,8-9,15H2,1-2H3,(H,16,19)(H,17,18)/t11-,14?/m0/s1
InChIKeyWUQHSUSPWFFXOH-ZSOXZCCMSA-N
XLogP1.18
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 78991000
(2S)-2-[(2-amino-2-phenylpropanoyl)amino]propanoic acid
CID 78991003
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
(2R)-2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 2307063
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-amino-N-(3-methylbutan-2-yl)-2-phenylpropanamide;hydrochloride
CID 120586686
2-amino-2-phenyl-N-(1-phenylpropan-2-yl)propanamide
CID 63011622
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid (CID 62489293) is (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C(C)(N)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WUQHSUSPWFFXOH-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(15,10-6-4-3-5-7-10)13(19)16-11(12(17)18)8-9-20-2/h3-7,11H,8-9,15H2,1-2H3,(H,16,19)(H,17,18)/t11-,14?/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 62489293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).