(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid

C12H16N2O2S — CID 174435994

IUPAC(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid
SMILES[H]/N=C(\CSCC[C@H](N)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O2S/c13-10(12(15)16)6-7-17-8-11(14)9-4-2-1-3-5-9/h1-5,10,14H,6-8,13H2,(H,15,16)/b14-11+/t10-/m0/s1
InChIKeyJAJCVOTTZWYHFK-AYDSOBSRSA-N
MW252.34 g/mol
LogP1.59
Rot. Bonds7

About (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid

(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid (PubChem CID 174435994) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid
PubChem CID174435994
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid
SMILES[H]/N=C(\CSCC[C@H](N)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O2S/c13-10(12(15)16)6-7-17-8-11(14)9-4-2-1-3-5-9/h1-5,10,14H,6-8,13H2,(H,15,16)/b14-11+/t10-/m0/s1
InChIKeyJAJCVOTTZWYHFK-AYDSOBSRSA-N
XLogP1.59
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60919395
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929403
(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid
CID 68512994
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
CID 87560055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid (CID 174435994) is (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid is [H]/N=C(\CSCC[C@H](N)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid?
The InChIKey is JAJCVOTTZWYHFK-AYDSOBSRSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-10(12(15)16)6-7-17-8-11(14)9-4-2-1-3-5-9/h1-5,10,14H,6-8,13H2,(H,15,16)/b14-11+/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid?
(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid has a molecular weight of 252.34 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid is sourced from PubChem (CID 174435994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).