(2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate

C13H16NO4- — CID 7010089

IUPAC(2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate
SMILESCC(C)[C@](CO)(NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H17NO4/c1-9(2)13(8-15,12(17)18)14-11(16)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,14,16)(H,17,18)/p-1/t13-/m0/s1
InChIKeyLNEDAIGVCSVPDM-ZDUSSCGKSA-M
MW250.27 g/mol
LogP-0.45
Rot. Bonds5

About (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate

(2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate (PubChem CID 7010089) has the molecular formula C13H16NO4- and a molecular weight of 250.27 g/mol. Its IUPAC name is (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate
PubChem CID7010089
Molecular FormulaC13H16NO4-
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate
SMILESCC(C)[C@](CO)(NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H17NO4/c1-9(2)13(8-15,12(17)18)14-11(16)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,14,16)(H,17,18)/p-1/t13-/m0/s1
InChIKeyLNEDAIGVCSVPDM-ZDUSSCGKSA-M
XLogP-0.45
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzamido-2-(hydroxymethyl)-4-methylpentanoate
CID 7167590
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
N-[(2R)-3-ethyl-2-hydroxypentan-3-yl]benzamide
CID 40534992
N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
(2S)-2-benzamido-3-hydroxy-2-phenylpropanoic acid
CID 57143055
N-(4-methyl-2-phenylpentan-2-yl)benzamide
CID 91484527
N-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobutan-2-yl]benzamide
CID 110000733
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
benzoic acid;2,3-dimethylbutane-1,2-diol
CID 69304808
(1-benzamido-1-carboxyethyl)-triphenylphosphanium
CID 24827846
N-(2-hydroxy-2,3-dimethylbutyl)benzamide
CID 111484208

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate?
The IUPAC name of (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate (CID 7010089) is (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate.
What is the SMILES notation for (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate?
The canonical SMILES for (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate is CC(C)[C@](CO)(NC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate?
The InChIKey is LNEDAIGVCSVPDM-ZDUSSCGKSA-M. The full InChI is InChI=1S/C13H17NO4/c1-9(2)13(8-15,12(17)18)14-11(16)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,14,16)(H,17,18)/p-1/t13-/m0/s1.
What are the key properties of (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate?
(2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate has a molecular weight of 250.27 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzamido-2-(hydroxymethyl)-3-methylbutanoate is sourced from PubChem (CID 7010089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).