[deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C10H12FNO3 — CID 87058877

IUPAC[deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES[2H]C(F)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C10H12FNO3/c11-6-15-10(14)9(12)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2/t9-/m0/s1/i6D/t6?,9-
InChIKeySGRBYFWBTCFLBB-JVZLQTKXSA-N
MW214.21 g/mol
LogP0.73
Rot. Bonds4

About [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

[deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 87058877) has the molecular formula C10H12FNO3 and a molecular weight of 214.21 g/mol. Its IUPAC name is [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID87058877
Molecular FormulaC10H12FNO3
Molecular Weight214.21 g/mol
Exact Mass214.09
IUPAC Name[deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES[2H]C(F)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C10H12FNO3/c11-6-15-10(14)9(12)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2/t9-/m0/s1/i6D/t6?,9-
InChIKeySGRBYFWBTCFLBB-JVZLQTKXSA-N
XLogP0.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoroethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 87854570
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
but-2-enyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 175043872

Frequently Asked Questions

What is the IUPAC name of [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 87058877) is [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is [2H]C(F)OC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is SGRBYFWBTCFLBB-JVZLQTKXSA-N. The full InChI is InChI=1S/C10H12FNO3/c11-6-15-10(14)9(12)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2/t9-/m0/s1/i6D/t6?,9-.
What are the key properties of [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
[deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 214.21 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [deuterio(fluoro)methyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87058877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).