2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid

C12H15NO4S — CID 114212427

IUPAC2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)NC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c14-10(8-4-2-1-3-5-8)11(15)13-9(6-7-18)12(16)17/h1-5,9-10,14,18H,6-7H2,(H,13,15)(H,16,17)
InChIKeyRRXUFZHBMJOVDN-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.61
Rot. Bonds6

About 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid

2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid (PubChem CID 114212427) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid
PubChem CID114212427
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)NC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c14-10(8-4-2-1-3-5-8)11(15)13-9(6-7-18)12(16)17/h1-5,9-10,14,18H,6-7H2,(H,13,15)(H,16,17)
InChIKeyRRXUFZHBMJOVDN-UHFFFAOYSA-N
XLogP0.61
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
CID 69256351
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812
(2S)-2-hydroxy-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 75483745
(2S)-2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-phenylacetamide
CID 97340411
4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
CID 80539222
(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708958
N-butan-2-yl-2-hydroxy-2-phenylacetamide
CID 60674876
2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid
CID 114212483
2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide
CID 110177787
(2R)-2-[(2-amino-2-phenylacetyl)amino]-4-hydroxybutanoic acid
CID 107825156
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
CID 107834936

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid (CID 114212427) is 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid is O=C(O)C(CCS)NC(=O)C(O)c1ccccc1.
What is the InChIKey of 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is RRXUFZHBMJOVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-10(8-4-2-1-3-5-8)11(15)13-9(6-7-18)12(16)17/h1-5,9-10,14,18H,6-7H2,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid?
2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).