4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19BrN2O3 — CID 82766558

IUPAC4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(Br)c(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C14H19BrN2O3/c1-9-4-5-10(15)11(8-9)16-13(20)17-14(2,3)7-6-12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyCTQLIRKFXXPBKC-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.52
Rot. Bonds5

About 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82766558) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82766558
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(Br)c(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C14H19BrN2O3/c1-9-4-5-10(15)11(8-9)16-13(20)17-14(2,3)7-6-12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyCTQLIRKFXXPBKC-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 122085105
3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700627
4-[(1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 122087152
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 107814305
2-[(2-bromo-5-methylphenyl)carbamoylamino]acetic acid
CID 82767167
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107576260
4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068939
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
4-methyl-4-[(3-methyl-4-pyridinyl)carbamoylamino]pentanoic acid
CID 122088445

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 82766558) is 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1ccc(Br)c(NC(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CTQLIRKFXXPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-4-5-10(15)11(8-9)16-13(20)17-14(2,3)7-6-12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82766558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).