(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid

C10H13NO4 — CID 141453550

IUPAC(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
SMILES[2H]COc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1/i1D
InChIKeyPFDUUKDQEHURQC-LAMPMEHRSA-N
MW212.22 g/mol
LogP0.36
Rot. Bonds5

About (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid

(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid (PubChem CID 141453550) has the molecular formula C10H13NO4 and a molecular weight of 212.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
PubChem CID141453550
Molecular FormulaC10H13NO4
Molecular Weight212.22 g/mol
Exact Mass212.09
IUPAC Name(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
SMILES[2H]COc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1/i1D
InChIKeyPFDUUKDQEHURQC-LAMPMEHRSA-N
XLogP0.36
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
CID 163965464
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid (CID 141453550) is (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid is [2H]COc1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid?
The InChIKey is PFDUUKDQEHURQC-LAMPMEHRSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1/i1D.
What are the key properties of (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid?
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid has a molecular weight of 212.22 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 141453550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).