(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate

C13H15BrNO3- — CID 7698415

IUPAC(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C13H16BrNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)/p-1/t11-/m1/s1
InChIKeyQXDQINZXMAXFKY-LLVKDONJSA-M
MW313.17 g/mol
LogP1.34
Rot. Bonds5

About (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate

(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate (PubChem CID 7698415) has the molecular formula C13H15BrNO3- and a molecular weight of 313.17 g/mol. Its IUPAC name is (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate
PubChem CID7698415
Molecular FormulaC13H15BrNO3-
Molecular Weight313.17 g/mol
Exact Mass312.02
IUPAC Name(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C13H16BrNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)/p-1/t11-/m1/s1
InChIKeyQXDQINZXMAXFKY-LLVKDONJSA-M
XLogP1.34
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 7314882
(2R)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-methylpentanoate
CID 9441550
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2282287
(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate
CID 7095205
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate (CID 7698415) is (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
The InChIKey is QXDQINZXMAXFKY-LLVKDONJSA-M. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate?
(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate has a molecular weight of 313.17 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 7698415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).