5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19BrN2O4 — CID 82860456

IUPAC5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NCC(C)CCC(=O)O)c1
InChIInChI=1S/C14H19BrN2O4/c1-9(3-4-13(18)19)8-16-14(20)17-11-5-10(15)6-12(7-11)21-2/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFDUIAJFUYXXROZ-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.08
Rot. Bonds7

About 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82860456) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82860456
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NCC(C)CCC(=O)O)c1
InChIInChI=1S/C14H19BrN2O4/c1-9(3-4-13(18)19)8-16-14(20)17-11-5-10(15)6-12(7-11)21-2/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFDUIAJFUYXXROZ-UHFFFAOYSA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
1-(3,5-dimethoxyphenyl)-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95635554
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861250
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115870397
5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
4-methyl-5-(thiophen-3-ylcarbamoylamino)pentanoic acid
CID 82014771
4-methyl-5-[(6-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 82015110
5-[(2-methoxy-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014553

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 82860456) is 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is COc1cc(Br)cc(NC(=O)NCC(C)CCC(=O)O)c1.
What is the InChIKey of 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is FDUIAJFUYXXROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-9(3-4-13(18)19)8-16-14(20)17-11-5-10(15)6-12(7-11)21-2/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82860456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).