2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid

C12H15NO5 — CID 174396702

IUPAC2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESNC(C(=O)O)C(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO5/c13-10(11(15)16)9(6-14)12(17)18-7-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7,13H2,(H,15,16)
InChIKeyXEBQRGYETQFVDP-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.25
Rot. Bonds6

About 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid

2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 174396702) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID174396702
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESNC(C(=O)O)C(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO5/c13-10(11(15)16)9(6-14)12(17)18-7-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7,13H2,(H,15,16)
InChIKeyXEBQRGYETQFVDP-UHFFFAOYSA-N
XLogP-0.25
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-hydroxypropanoic acid;benzyl carbamate
CID 67874309
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
CID 157386545
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-aminopropanoate
CID 726858
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2,3-diaminopropanoate
CID 19891176
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid (CID 174396702) is 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid is NC(C(=O)O)C(CO)C(=O)OCc1ccccc1.
What is the InChIKey of 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is XEBQRGYETQFVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c13-10(11(15)16)9(6-14)12(17)18-7-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7,13H2,(H,15,16).
What are the key properties of 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid?
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 253.25 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 174396702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).