2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid

C14H19BrN2O3 — CID 61181562

IUPAC2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-4-8(2)12(13(18)19)17-14(20)16-11-6-5-10(15)7-9(11)3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyGUAILGFZCHCDDY-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.38
Rot. Bonds5

About 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid

2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61181562) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61181562
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-4-8(2)12(13(18)19)17-14(20)16-11-6-5-10(15)7-9(11)3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyGUAILGFZCHCDDY-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid
CID 56986865
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
(2S,3S)-2-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-methylpentanoic acid
CID 120517444
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 61181562) is 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)Nc1ccc(Br)cc1C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is GUAILGFZCHCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-8(2)12(13(18)19)17-14(20)16-11-6-5-10(15)7-9(11)3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61181562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).