benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate

C11H15NO4 — CID 126485622

IUPACbenzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
SMILESCC(C(=O)OCc1ccccc1)C(N)(O)O
InChIInChI=1S/C11H15NO4/c1-8(11(12,14)15)10(13)16-7-9-5-3-2-4-6-9/h2-6,8,14-15H,7,12H2,1H3
InChIKeyTVSSVQNTHRYTKZ-UHFFFAOYSA-N
MW225.24 g/mol
LogP-0.04
Rot. Bonds4

About benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate

benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate (PubChem CID 126485622) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
PubChem CID126485622
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namebenzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
SMILESCC(C(=O)OCc1ccccc1)C(N)(O)O
InChIInChI=1S/C11H15NO4/c1-8(11(12,14)15)10(13)16-7-9-5-3-2-4-6-9/h2-6,8,14-15H,7,12H2,1H3
InChIKeyTVSSVQNTHRYTKZ-UHFFFAOYSA-N
XLogP-0.04
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl (2S)-2-aminopropanoate
CID 726858
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
dibenzyl 2-[diamino(hydroxy)methyl]butanedioate
CID 18914860
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate?
The IUPAC name of benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate (CID 126485622) is benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate is CC(C(=O)OCc1ccccc1)C(N)(O)O.
What is the InChIKey of benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate?
The InChIKey is TVSSVQNTHRYTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(11(12,14)15)10(13)16-7-9-5-3-2-4-6-9/h2-6,8,14-15H,7,12H2,1H3.
What are the key properties of benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate?
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate has a molecular weight of 225.24 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 126485622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).