(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid

C11H15N3O6S — CID 107825750

IUPAC(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
SMILESNS(=O)(=O)c1cccc(NC(=O)N[C@@H](CCO)C(=O)O)c1
InChIInChI=1S/C11H15N3O6S/c12-21(19,20)8-3-1-2-7(6-8)13-11(18)14-9(4-5-15)10(16)17/h1-3,6,9,15H,4-5H2,(H,16,17)(H2,12,19,20)(H2,13,14,18)/t9-/m0/s1
InChIKeyDFSZSMJUQULNNM-VIFPVBQESA-N
MW317.32 g/mol
LogP-0.71
Rot. Bonds6

About (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid (PubChem CID 107825750) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
PubChem CID107825750
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
SMILESNS(=O)(=O)c1cccc(NC(=O)N[C@@H](CCO)C(=O)O)c1
InChIInChI=1S/C11H15N3O6S/c12-21(19,20)8-3-1-2-7(6-8)13-11(18)14-9(4-5-15)10(16)17/h1-3,6,9,15H,4-5H2,(H,16,17)(H2,12,19,20)(H2,13,14,18)/t9-/m0/s1
InChIKeyDFSZSMJUQULNNM-VIFPVBQESA-N
XLogP-0.71
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 80750323
(2R)-2-[(3-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 107565988
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366210
(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211
dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate
CID 166627768
2-cyclopropyl-2-[(3-sulfamoylphenyl)carbamoylamino]acetic acid
CID 62711551
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
4-hydroxy-N-(3-sulfamoylphenyl)butanamide
CID 79200940
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid (CID 107825750) is (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid is NS(=O)(=O)c1cccc(NC(=O)N[C@@H](CCO)C(=O)O)c1.
What is the InChIKey of (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
The InChIKey is DFSZSMJUQULNNM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O6S/c12-21(19,20)8-3-1-2-7(6-8)13-11(18)14-9(4-5-15)10(16)17/h1-3,6,9,15H,4-5H2,(H,16,17)(H2,12,19,20)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid has a molecular weight of 317.32 g/mol, XLogP of -0.71, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107825750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).