(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid

C11H13NO4S — CID 87372879

IUPAC(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(CN[C@H](CS)C(=O)O)c1ccccc1O
InChIInChI=1S/C11H13NO4S/c13-9-4-2-1-3-7(9)10(14)5-12-8(6-17)11(15)16/h1-4,8,12-13,17H,5-6H2,(H,15,16)/t8-/m1/s1
InChIKeyNTURWEQMNZPBOA-MRVPVSSYSA-N
MW255.29 g/mol
LogP0.55
Rot. Bonds6

About (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid (PubChem CID 87372879) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
PubChem CID87372879
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(CN[C@H](CS)C(=O)O)c1ccccc1O
InChIInChI=1S/C11H13NO4S/c13-9-4-2-1-3-7(9)10(14)5-12-8(6-17)11(15)16/h1-4,8,12-13,17H,5-6H2,(H,15,16)/t8-/m1/s1
InChIKeyNTURWEQMNZPBOA-MRVPVSSYSA-N
XLogP0.55
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 140569269
2-[[2-[4-(methylamino)phenyl]-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 141263866
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
CID 140569337
(2S)-2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
CID 87373514
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
1-(2-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride
CID 140991954
2-anilino-3-sulfanylpropanoic acid
CID 87519071
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16775410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid (CID 87372879) is (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid is O=C(CN[C@H](CS)C(=O)O)c1ccccc1O.
What is the InChIKey of (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NTURWEQMNZPBOA-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-9-4-2-1-3-7(9)10(14)5-12-8(6-17)11(15)16/h1-4,8,12-13,17H,5-6H2,(H,15,16)/t8-/m1/s1.
What are the key properties of (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87372879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).