4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid

C13H19N3O5S — CID 5207855

IUPAC4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O5S/c1-8(2)7-11(12(17)18)16-13(19)15-9-3-5-10(6-4-9)22(14,20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,20,21)(H2,15,16,19)
InChIKeyNABRDGJZLSPETF-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.95
Rot. Bonds6

About 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid

4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid (PubChem CID 5207855) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
PubChem CID5207855
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O5S/c1-8(2)7-11(12(17)18)16-13(19)15-9-3-5-10(6-4-9)22(14,20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,20,21)(H2,15,16,19)
InChIKeyNABRDGJZLSPETF-UHFFFAOYSA-N
XLogP0.95
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid (CID 5207855) is 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid is CC(C)CC(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is NABRDGJZLSPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-8(2)7-11(12(17)18)16-13(19)15-9-3-5-10(6-4-9)22(14,20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,20,21)(H2,15,16,19).
What are the key properties of 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 329.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 5207855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).