benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate

C11H13NO4 — CID 10922133

IUPACbenzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
SMILESNC(=O)C[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-10(14)6-9(13)11(15)16-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H2,12,14)/t9-/m0/s1
InChIKeyIVGZJKOJWPUAGZ-VIFPVBQESA-N
MW223.23 g/mol
LogP-0.03
Rot. Bonds5

About benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate

benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate (PubChem CID 10922133) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
PubChem CID10922133
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namebenzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
SMILESNC(=O)C[C@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-10(14)6-9(13)11(15)16-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H2,12,14)/t9-/m0/s1
InChIKeyIVGZJKOJWPUAGZ-VIFPVBQESA-N
XLogP-0.03
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
3-hydroxy-4-oxo-4-phenylmethoxybutanoate
CID 19803271
benzyl (2R)-2-hydroxy-4,5-dioxopentanoate
CID 163839906
benzyl (3S)-5-amino-5-oxo-3-phenylpentanoate
CID 2250347
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
dibenzyl 3-hydroxypentanedioate
CID 23067924
CID 174906307
CID 174906307
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate (CID 10922133) is benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate is NC(=O)C[C@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate?
The InChIKey is IVGZJKOJWPUAGZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO4/c12-10(14)6-9(13)11(15)16-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H2,12,14)/t9-/m0/s1.
What are the key properties of benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate?
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate has a molecular weight of 223.23 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 10922133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).