(2R)-2-(2-bromo-4-methylanilino)pentanoic acid

C12H16BrNO2 — CID 40788533

IUPAC(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
SMILESCCC[C@@H](Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-4-11(12(15)16)14-10-6-5-8(2)7-9(10)13/h5-7,11,14H,3-4H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyYLRYCCWXYKQCHK-LLVKDONJSA-N
MW286.17 g/mol
LogP3.42
Rot. Bonds5

About (2R)-2-(2-bromo-4-methylanilino)pentanoic acid

(2R)-2-(2-bromo-4-methylanilino)pentanoic acid (PubChem CID 40788533) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (2R)-2-(2-bromo-4-methylanilino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
PubChem CID40788533
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
SMILESCCC[C@@H](Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-4-11(12(15)16)14-10-6-5-8(2)7-9(10)13/h5-7,11,14H,3-4H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyYLRYCCWXYKQCHK-LLVKDONJSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
2-(2,4-dimethylanilino)hexanoic acid
CID 103230729
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
2-(3-bromo-4-fluoroanilino)pentanoic acid
CID 104777722
2-(2-bromo-4-methylanilino)-2-phenylacetic acid
CID 103231663
2-(2-chloro-5-methylanilino)hexanoic acid
CID 107636534

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromo-4-methylanilino)pentanoic acid?
The IUPAC name of (2R)-2-(2-bromo-4-methylanilino)pentanoic acid (CID 40788533) is (2R)-2-(2-bromo-4-methylanilino)pentanoic acid.
What is the SMILES notation for (2R)-2-(2-bromo-4-methylanilino)pentanoic acid?
The canonical SMILES for (2R)-2-(2-bromo-4-methylanilino)pentanoic acid is CCC[C@@H](Nc1ccc(C)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-(2-bromo-4-methylanilino)pentanoic acid?
The InChIKey is YLRYCCWXYKQCHK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-4-11(12(15)16)14-10-6-5-8(2)7-9(10)13/h5-7,11,14H,3-4H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-bromo-4-methylanilino)pentanoic acid?
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromo-4-methylanilino)pentanoic acid is sourced from PubChem (CID 40788533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).