(2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid

C11H13F2NO3 — CID 131723865

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid
SMILESC[C@H](NCC(O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-6(11(16)17)14-5-10(15)7-2-8(12)4-9(13)3-7/h2-4,6,10,14-15H,5H2,1H3,(H,16,17)/t6-,10?/m0/s1
InChIKeyGTFYACXWNLWTJH-UOQJWNSWSA-N
MW245.22 g/mol
LogP1.06
Rot. Bonds5

About (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid

(2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid (PubChem CID 131723865) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid
PubChem CID131723865
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid
SMILESC[C@H](NCC(O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-6(11(16)17)14-5-10(15)7-2-8(12)4-9(13)3-7/h2-4,6,10,14-15H,5H2,1H3,(H,16,17)/t6-,10?/m0/s1
InChIKeyGTFYACXWNLWTJH-UOQJWNSWSA-N
XLogP1.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82313061
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CID 60885846
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82314338
methyl 3-(3,5-difluorophenyl)-3-hydroxypropanoate
CID 19770417
2-[2-(3,5-difluorophenyl)propylamino]pentanoic acid
CID 122039739
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
2-(3,5-difluorophenyl)-4-methylpentanoic acid
CID 82081315
(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid;hydrochloride
CID 70033662
2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
CID 82315016
methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate
CID 56971699
1-(3-fluorophenyl)-2-(5-methylhexan-2-ylamino)ethanol
CID 60979915
1-(3-fluorophenyl)-2-(3-methylbutan-2-ylamino)ethanol
CID 60899473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid (CID 131723865) is (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid is C[C@H](NCC(O)c1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid?
The InChIKey is GTFYACXWNLWTJH-UOQJWNSWSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-6(11(16)17)14-5-10(15)7-2-8(12)4-9(13)3-7/h2-4,6,10,14-15H,5H2,1H3,(H,16,17)/t6-,10?/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid?
(2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]propanoic acid is sourced from PubChem (CID 131723865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).