(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid

C11H15N3O5S — CID 129366210

IUPAC(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H15N3O5S/c1-7(5-10(15)16)13-11(17)14-8-3-2-4-9(6-8)20(12,18)19/h2-4,6-7H,5H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)/t7-/m0/s1
InChIKeyWCPGCQZZMFIQQY-ZETCQYMHSA-N
MW301.32 g/mol
LogP0.32
Rot. Bonds5

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

(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid (PubChem CID 129366210) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
PubChem CID129366210
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H15N3O5S/c1-7(5-10(15)16)13-11(17)14-8-3-2-4-9(6-8)20(12,18)19/h2-4,6-7H,5H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)/t7-/m0/s1
InChIKeyWCPGCQZZMFIQQY-ZETCQYMHSA-N
XLogP0.32
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211
(2R)-3-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 80750323
(2R)-2-[(3-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 107565988
dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate
CID 166627768
(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 107825750
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
2-(propan-2-ylamino)-N-(3-sulfamoylphenyl)acetamide
CID 60641008
2-cyclopropyl-2-[(3-sulfamoylphenyl)carbamoylamino]acetic acid
CID 62711551
3-chloro-2-methyl-N-(3-sulfamoylphenyl)propanamide
CID 55110486
2-methyl-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 61266531
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea
CID 47065590
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid (CID 129366210) is (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
The InChIKey is WCPGCQZZMFIQQY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-7(5-10(15)16)13-11(17)14-8-3-2-4-9(6-8)20(12,18)19/h2-4,6-7H,5H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)/t7-/m0/s1.
What are the key properties of (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid?
(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 129366210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).