methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate

C10H13NO3 — CID 162457084

IUPACmethyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
SMILES[2H]N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1/i/hD
InChIKeyMWZPENIJLUWBSY-XDACSXLQSA-N
MW196.22 g/mol
LogP0.44
Rot. Bonds4

About methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 162457084) has the molecular formula C10H13NO3 and a molecular weight of 196.22 g/mol. Its IUPAC name is methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID162457084
Molecular FormulaC10H13NO3
Molecular Weight196.22 g/mol
Exact Mass196.10
IUPAC Namemethyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
SMILES[2H]N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1/i/hD
InChIKeyMWZPENIJLUWBSY-XDACSXLQSA-N
XLogP0.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
(2R)-2-(dideuterioamino)-3-(4-hydroxyphenyl)propanoic acid
CID 138986902
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
CID 104904819
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2-amino-3-(4-hydroxyphenyl)propanoic acid;methoxymethanol
CID 70443356
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
CID 145050952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate (CID 162457084) is methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate is [2H]N[C@@H](Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MWZPENIJLUWBSY-XDACSXLQSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1/i/hD.
What are the key properties of methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 196.22 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 162457084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).