(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide

C13H19FN2O2 — CID 113264021

IUPAC(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)[C@@H](N)C(C)C)cc1F
InChIInChI=1S/C13H19FN2O2/c1-4-18-11-6-5-9(7-10(11)14)16-13(17)12(15)8(2)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyHBTNDJFPLVNENT-LBPRGKRZSA-N
MW254.30 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide

(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide (PubChem CID 113264021) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
PubChem CID113264021
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
SMILESCCOc1ccc(NC(=O)[C@@H](N)C(C)C)cc1F
InChIInChI=1S/C13H19FN2O2/c1-4-18-11-6-5-9(7-10(11)14)16-13(17)12(15)8(2)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyHBTNDJFPLVNENT-LBPRGKRZSA-N
XLogP2.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599
2-bromo-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 107905692
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119286185
3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide
CID 113399765
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
3-amino-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 96672740
(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119266014
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
2-amino-N-(4-ethoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119261958
2-amino-N-[4-(difluoromethoxy)-3-fluorophenyl]-3-methylpentanamide;hydrochloride
CID 119734387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide (CID 113264021) is (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide is CCOc1ccc(NC(=O)[C@@H](N)C(C)C)cc1F.
What is the InChIKey of (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide?
The InChIKey is HBTNDJFPLVNENT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-4-18-11-6-5-9(7-10(11)14)16-13(17)12(15)8(2)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide?
(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide has a molecular weight of 254.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 113264021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).