(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid

C15H16N2O5S — CID 40547562

IUPAC(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid
SMILESNc1cccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C15H16N2O5S/c16-11-7-4-8-12(9-11)23(21,22)17-13(15(19)20)14(18)10-5-2-1-3-6-10/h1-9,13-14,17-18H,16H2,(H,19,20)/t13-,14-/m0/s1
InChIKeyGCFUZDZUUFRMSG-KBPBESRZSA-N
MW336.37 g/mol
LogP0.73
Rot. Bonds6

About (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid

(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid (PubChem CID 40547562) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid
PubChem CID40547562
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid
SMILESNc1cccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C15H16N2O5S/c16-11-7-4-8-12(9-11)23(21,22)17-13(15(19)20)14(18)10-5-2-1-3-6-10/h1-9,13-14,17-18H,16H2,(H,19,20)/t13-,14-/m0/s1
InChIKeyGCFUZDZUUFRMSG-KBPBESRZSA-N
XLogP0.73
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 1083656
3-amino-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 30079896
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
(2R,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 7375485
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
3-amino-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
CID 40549704
3-amino-N-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]benzenesulfonamide
CID 40549707
3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54950145
2-[[3-(1-hydroxyethyl)phenyl]sulfonylamino]-3-methylbutanamide
CID 106346914

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid (CID 40547562) is (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid is Nc1cccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](O)c2ccccc2)c1.
What is the InChIKey of (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid?
The InChIKey is GCFUZDZUUFRMSG-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16N2O5S/c16-11-7-4-8-12(9-11)23(21,22)17-13(15(19)20)14(18)10-5-2-1-3-6-10/h1-9,13-14,17-18H,16H2,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid?
(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 336.37 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 40547562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).