(2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid

C9H11NO3S — CID 87691246

IUPAC(2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid
SMILESO=C(O)[C@H](CO)NSc1ccccc1
InChIInChI=1S/C9H11NO3S/c11-6-8(9(12)13)10-14-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1
InChIKeyRUZSHCMCMPPKTN-QMMMGPOBSA-N
MW213.26 g/mol
LogP0.73
Rot. Bonds5

About (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid

(2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid (PubChem CID 87691246) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid
PubChem CID87691246
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid
SMILESO=C(O)[C@H](CO)NSc1ccccc1
InChIInChI=1S/C9H11NO3S/c11-6-8(9(12)13)10-14-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1
InChIKeyRUZSHCMCMPPKTN-QMMMGPOBSA-N
XLogP0.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
1,1'-biphenyl;3-hydroxy-2-(methylamino)propanoic acid
CID 174733531
phenylsulfanylurea
CID 22219022
(2S)-2-[(2-anilinoacetyl)amino]-3-hydroxypropanoic acid
CID 61161925
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907
2-methyl-N-phenylsulfanylpropanamide
CID 134920552
(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61152911
2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 82547100
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
2-[(2-amino-2-phenylacetyl)amino]-3-hydroxypropanoic acid
CID 61157194
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid (CID 87691246) is (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid is O=C(O)[C@H](CO)NSc1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid?
The InChIKey is RUZSHCMCMPPKTN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-6-8(9(12)13)10-14-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid?
(2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(phenylsulfanylamino)propanoic acid is sourced from PubChem (CID 87691246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).