(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid

C13H17BrN2O3 — CID 107576590

IUPAC(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H17BrN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-5-8(3)4-9(14)6-10/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyIWXONUNEUJDNAI-LLVKDONJSA-N
MW329.19 g/mol
LogP2.99
Rot. Bonds4

About (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107576590) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107576590
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H17BrN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-5-8(3)4-9(14)6-10/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyIWXONUNEUJDNAI-LLVKDONJSA-N
XLogP2.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
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

2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79049368
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576596
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965774
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 107576590) is (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1cc(Br)cc(NC(=O)N[C@@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is IWXONUNEUJDNAI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-5-8(3)4-9(14)6-10/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107576590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).