(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid

C10H12FNO2 — CID 139665343

IUPAC(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
SMILES[2H]C(F)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C10H12FNO2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1/i6D/t6?,9-
InChIKeyDRRWHYLFQPTGCT-JVZLQTKXSA-N
MW198.22 g/mol
LogP1.11
Rot. Bonds4

About (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid (PubChem CID 139665343) has the molecular formula C10H12FNO2 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
PubChem CID139665343
Molecular FormulaC10H12FNO2
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
SMILES[2H]C(F)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C10H12FNO2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1/i6D/t6?,9-
InChIKeyDRRWHYLFQPTGCT-JVZLQTKXSA-N
XLogP1.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(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-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(hydrazinylmethyl)phenyl]propanoic acid
CID 23653351
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid (CID 139665343) is (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid is [2H]C(F)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid?
The InChIKey is DRRWHYLFQPTGCT-JVZLQTKXSA-N. The full InChI is InChI=1S/C10H12FNO2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1/i6D/t6?,9-.
What are the key properties of (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid is sourced from PubChem (CID 139665343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).