deuteriomethyl (2S)-2-amino-3-phenylpropanoate

C10H13NO2 — CID 56622485

IUPACdeuteriomethyl (2S)-2-amino-3-phenylpropanoate
SMILES[2H]COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1/i1D
InChIKeyVSDUZFOSJDMAFZ-CSKQUJALSA-N
MW180.23 g/mol
LogP0.73
Rot. Bonds4

About deuteriomethyl (2S)-2-amino-3-phenylpropanoate

deuteriomethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 56622485) has the molecular formula C10H13NO2 and a molecular weight of 180.23 g/mol. Its IUPAC name is deuteriomethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namedeuteriomethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID56622485
Molecular FormulaC10H13NO2
Molecular Weight180.23 g/mol
Exact Mass180.10
IUPAC Namedeuteriomethyl (2S)-2-amino-3-phenylpropanoate
SMILES[2H]COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1/i1D
InChIKeyVSDUZFOSJDMAFZ-CSKQUJALSA-N
XLogP0.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
CID 175525029
CID 175525029
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
[[(2S)-2-amino-3-phenylpropanoyl]oxy-dimethylstannyl] (2S)-2-amino-3-phenylpropanoate
CID 124629701
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of deuteriomethyl (2S)-2-amino-3-phenylpropanoate (CID 56622485) is deuteriomethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for deuteriomethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for deuteriomethyl (2S)-2-amino-3-phenylpropanoate is [2H]COC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of deuteriomethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is VSDUZFOSJDMAFZ-CSKQUJALSA-N. The full InChI is InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1/i1D.
What are the key properties of deuteriomethyl (2S)-2-amino-3-phenylpropanoate?
deuteriomethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 180.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 56622485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).