(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride

C14H21ClF2N2O3 — CID 119319094

IUPAC(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC(O)COc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C14H20F2N2O3.ClH/c1-8(2)13(17)14(20)18-6-9(19)7-21-10-3-4-11(15)12(16)5-10;/h3-5,8-9,13,19H,6-7,17H2,1-2H3,(H,18,20);1H/t9?,13-;/m0./s1
InChIKeyHTLJWHHGQRQUJN-LGYSWELRSA-N
MW338.78 g/mol
LogP1.23
Rot. Bonds7

About (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride (PubChem CID 119319094) has the molecular formula C14H21ClF2N2O3 and a molecular weight of 338.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride
PubChem CID119319094
Molecular FormulaC14H21ClF2N2O3
Molecular Weight338.78 g/mol
Exact Mass338.12
IUPAC Name(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCC(O)COc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C14H20F2N2O3.ClH/c1-8(2)13(17)14(20)18-6-9(19)7-21-10-3-4-11(15)12(16)5-10;/h3-5,8-9,13,19H,6-7,17H2,1-2H3,(H,18,20);1H/t9?,13-;/m0./s1
InChIKeyHTLJWHHGQRQUJN-LGYSWELRSA-N
XLogP1.23
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylpentanamide;hydrochloride
CID 119775927
(2S)-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-2-(dimethylamino)propanamide
CID 71849233
(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
CID 119304985
2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylpentanamide
CID 119751723
3-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]propanamide
CID 119319079
1-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclopropane-1-carboxamide
CID 119775896
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclobutanecarboxamide
CID 111102858
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(2-methylphenyl)propanamide
CID 111102907
1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262544
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide
CID 111102881
2-[cyclopropyl(methyl)amino]-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]acetamide
CID 111102915
1-(dicyclopropylmethyl)-3-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]urea
CID 111103979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride (CID 119319094) is (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCC(O)COc1ccc(F)c(F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride?
The InChIKey is HTLJWHHGQRQUJN-LGYSWELRSA-N. The full InChI is InChI=1S/C14H20F2N2O3.ClH/c1-8(2)13(17)14(20)18-6-9(19)7-21-10-3-4-11(15)12(16)5-10;/h3-5,8-9,13,19H,6-7,17H2,1-2H3,(H,18,20);1H/t9?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride has a molecular weight of 338.78 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).