(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19BrN2O4 — CID 82860457

IUPAC(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(Br)cc(NC(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H19BrN2O4/c1-8(2)4-12(13(18)19)17-14(20)16-10-5-9(15)6-11(7-10)21-3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyHIIZWOYTBXMCOZ-GFCCVEGCSA-N
MW359.22 g/mol
LogP3.08
Rot. Bonds6

About (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82860457) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82860457
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(Br)cc(NC(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H19BrN2O4/c1-8(2)4-12(13(18)19)17-14(20)16-10-5-9(15)6-11(7-10)21-3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyHIIZWOYTBXMCOZ-GFCCVEGCSA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 114222532
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861250
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 113364397
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 82860457) is (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is COc1cc(Br)cc(NC(=O)N[C@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is HIIZWOYTBXMCOZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-8(2)4-12(13(18)19)17-14(20)16-10-5-9(15)6-11(7-10)21-3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82860457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).