4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid

C13H17BrN2O3 — CID 107576529

IUPAC4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-3-10(14)6-11(4-8)16-13(19)15-7-9(2)5-12(17)18/h3-4,6,9H,5,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXXJYUQUDKUMWKK-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.99
Rot. Bonds5

About 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid

4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107576529) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107576529
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-3-10(14)6-11(4-8)16-13(19)15-7-9(2)5-12(17)18/h3-4,6,9H,5,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXXJYUQUDKUMWKK-UHFFFAOYSA-N
XLogP2.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576596
5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860456
1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
CID 84527152
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192
3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 81065816

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 107576529) is 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1cc(Br)cc(NC(=O)NCC(C)CC(=O)O)c1.
What is the InChIKey of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is XXJYUQUDKUMWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-3-10(14)6-11(4-8)16-13(19)15-7-9(2)5-12(17)18/h3-4,6,9H,5,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107576529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).