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

C12H17N3O5S — CID 663636

IUPAC(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-7(2)10(11(16)17)15-12(18)14-8-3-5-9(6-4-8)21(13,19)20/h3-7,10H,1-2H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)/t10-/m0/s1
InChIKeyNNWUZDTWYYJOFR-JTQLQIEISA-N
MW315.35 g/mol
LogP0.56
Rot. Bonds5

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

(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid (PubChem CID 663636) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid
PubChem CID663636
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-7(2)10(11(16)17)15-12(18)14-8-3-5-9(6-4-8)21(13,19)20/h3-7,10H,1-2H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)/t10-/m0/s1
InChIKeyNNWUZDTWYYJOFR-JTQLQIEISA-N
XLogP0.56
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid (CID 663636) is (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid?
The InChIKey is NNWUZDTWYYJOFR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-7(2)10(11(16)17)15-12(18)14-8-3-5-9(6-4-8)21(13,19)20/h3-7,10H,1-2H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 663636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).