(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide

C13H17BrFN3O2 — CID 82962397

IUPAC(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFN3O2/c1-7(2)12(16)13(20)17-6-11(19)18-8-3-4-9(14)10(15)5-8/h3-5,7,12H,6,16H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyUOVVFPFXHMOIJJ-LBPRGKRZSA-N
MW346.20 g/mol
LogP1.63
Rot. Bonds5

About (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82962397) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82962397
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFN3O2/c1-7(2)12(16)13(20)17-6-11(19)18-8-3-4-9(14)10(15)5-8/h3-5,7,12H,6,16H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyUOVVFPFXHMOIJJ-LBPRGKRZSA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
2-amino-N-(4-bromo-3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119280061
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
CID 107574189
(2S)-2-amino-N-(4-bromo-3-fluorophenyl)-3-methylpentanamide
CID 65437911
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-3-methylbutanamide
CID 104778265
N-(4-bromo-3-fluorophenyl)-4-methylpentanamide
CID 65437614
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168
(2S)-2-amino-N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 81425570
(2S)-2-amino-N-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82963463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide (CID 82962397) is (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is UOVVFPFXHMOIJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-7(2)12(16)13(20)17-6-11(19)18-8-3-4-9(14)10(15)5-8/h3-5,7,12H,6,16H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 346.20 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82962397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).