(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane

C10H15NO3 — CID 146032243

IUPAC(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane
SMILESC.[2H][C@@H](c1cccc(O)c1)[C@]([2H])(N)C(=O)O
InChIInChI=1S/C9H11NO3.CH4/c10-8(9(12)13)5-6-2-1-3-7(11)4-6;/h1-4,8,11H,5,10H2,(H,12,13);1H4/t8-;/m0./s1/i5D,8D;/t5-,8-;
InChIKeyYLZQRQXKAZYEDN-KXUNHEPQSA-N
MW199.25 g/mol
LogP0.98
Rot. Bonds3

About (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane

(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane (PubChem CID 146032243) has the molecular formula C10H15NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane.

Molecular Properties

Compound Name(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane
PubChem CID146032243
Molecular FormulaC10H15NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane
SMILESC.[2H][C@@H](c1cccc(O)c1)[C@]([2H])(N)C(=O)O
InChIInChI=1S/C9H11NO3.CH4/c10-8(9(12)13)5-6-2-1-3-7(11)4-6;/h1-4,8,11H,5,10H2,(H,12,13);1H4/t8-;/m0./s1/i5D,8D;/t5-,8-;
InChIKeyYLZQRQXKAZYEDN-KXUNHEPQSA-N
XLogP0.98
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-amino-2,3-dideuterio-3-phenylpropanoic acid
CID 135899988
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate
CID 159179018
2-amino-2,3,3-trideuterio-3-phenylpropanoic acid
CID 134866153
(2R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 119076949
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054
deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate
CID 46200646
1-amino-3-(3-hydroxyphenyl)-1-phenylpropan-2-one
CID 116551129
3-(3-hydroxyphenyl)-2-phenylpropanoic acid
CID 75532125
(2R)-2-[(3-hydroxyphenyl)methoxy]propanoic acid
CID 104875246
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
3-(2-hydroxyprop-2-enyl)phenol
CID 89392909

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane?
The IUPAC name of (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane (CID 146032243) is (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane.
What is the SMILES notation for (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane?
The canonical SMILES for (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane is C.[2H][C@@H](c1cccc(O)c1)[C@]([2H])(N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane?
The InChIKey is YLZQRQXKAZYEDN-KXUNHEPQSA-N. The full InChI is InChI=1S/C9H11NO3.CH4/c10-8(9(12)13)5-6-2-1-3-7(11)4-6;/h1-4,8,11H,5,10H2,(H,12,13);1H4/t8-;/m0./s1/i5D,8D;/t5-,8-;.
What are the key properties of (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane?
(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane has a molecular weight of 199.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane is sourced from PubChem (CID 146032243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).