(2S)-2-(4-bromoanilino)pentanoic acid

C11H14BrNO2 — CID 40788491

IUPAC(2S)-2-(4-bromoanilino)pentanoic acid
SMILESCCC[C@H](Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-2-3-10(11(14)15)13-9-6-4-8(12)5-7-9/h4-7,10,13H,2-3H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyTVQXABMTYLSTGE-JTQLQIEISA-N
MW272.14 g/mol
LogP3.11
Rot. Bonds5

About (2S)-2-(4-bromoanilino)pentanoic acid

(2S)-2-(4-bromoanilino)pentanoic acid (PubChem CID 40788491) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is (2S)-2-(4-bromoanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromoanilino)pentanoic acid
PubChem CID40788491
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name(2S)-2-(4-bromoanilino)pentanoic acid
SMILESCCC[C@H](Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-2-3-10(11(14)15)13-9-6-4-8(12)5-7-9/h4-7,10,13H,2-3H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyTVQXABMTYLSTGE-JTQLQIEISA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromoanilino)octanoic acid
CID 55223557
(2S)-2-anilinopentanoic acid
CID 22847649
2-(4-ethylanilino)pentanoic acid
CID 83038138
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
2-(3-bromo-4-fluoroanilino)pentanoic acid
CID 104777722
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromoanilino)pentanoic acid?
The IUPAC name of (2S)-2-(4-bromoanilino)pentanoic acid (CID 40788491) is (2S)-2-(4-bromoanilino)pentanoic acid.
What is the SMILES notation for (2S)-2-(4-bromoanilino)pentanoic acid?
The canonical SMILES for (2S)-2-(4-bromoanilino)pentanoic acid is CCC[C@H](Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-bromoanilino)pentanoic acid?
The InChIKey is TVQXABMTYLSTGE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-2-3-10(11(14)15)13-9-6-4-8(12)5-7-9/h4-7,10,13H,2-3H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromoanilino)pentanoic acid?
(2S)-2-(4-bromoanilino)pentanoic acid has a molecular weight of 272.14 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromoanilino)pentanoic acid is sourced from PubChem (CID 40788491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).