(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid

C14H17NO5 — CID 174279666

IUPAC(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid
SMILESCC(=O)OC(=O)C(C)[C@@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-9(14(19)20-10(2)16)12(13(17)18)15-8-11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3,(H,17,18)/t9?,12-/m1/s1
InChIKeyAVXBSZRPUMOKFM-FFFFSGIJSA-N
MW279.29 g/mol
LogP0.96
Rot. Bonds6

About (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid

(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid (PubChem CID 174279666) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid
PubChem CID174279666
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid
SMILESCC(=O)OC(=O)C(C)[C@@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-9(14(19)20-10(2)16)12(13(17)18)15-8-11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3,(H,17,18)/t9?,12-/m1/s1
InChIKeyAVXBSZRPUMOKFM-FFFFSGIJSA-N
XLogP0.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
dimethyl 2-(benzylamino)propanedioate
CID 562185
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
5-(benzylamino)hexan-3-one
CID 10998159
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid (CID 174279666) is (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid is CC(=O)OC(=O)C(C)[C@@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid?
The InChIKey is AVXBSZRPUMOKFM-FFFFSGIJSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(14(19)20-10(2)16)12(13(17)18)15-8-11-6-4-3-5-7-11/h3-7,9,12,15H,8H2,1-2H3,(H,17,18)/t9?,12-/m1/s1.
What are the key properties of (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid?
(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174279666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).