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

C13H17BrN2O3 — CID 107566984

IUPAC(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1ccc(C)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-4-11(12(17)18)16-13(19)15-9-6-5-8(2)10(14)7-9/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyMXSFPOZSLVQSNR-LLVKDONJSA-N
MW329.19 g/mol
LogP3.13
Rot. Bonds5

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

(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 107566984) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID107566984
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1ccc(C)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-4-11(12(17)18)16-13(19)15-9-6-5-8(2)10(14)7-9/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyMXSFPOZSLVQSNR-LLVKDONJSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65226761
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61191311
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid (CID 107566984) is (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid is CCC[C@@H](NC(=O)Nc1ccc(C)c(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is MXSFPOZSLVQSNR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-4-11(12(17)18)16-13(19)15-9-6-5-8(2)10(14)7-9/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid?
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).