benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate

C17H25NO3 — CID 165166794

IUPACbenzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(2)14(18-16(20)17(3,4)5)15(19)21-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeySULVILBMBBQCOV-AWEZNQCLSA-N
MW291.39 g/mol
LogP2.92
Rot. Bonds5

About benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate

benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate (PubChem CID 165166794) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
PubChem CID165166794
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(2)14(18-16(20)17(3,4)5)15(19)21-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeySULVILBMBBQCOV-AWEZNQCLSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(2-oxo-2-phenylmethoxyethyl) (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 134410908
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate (CID 165166794) is benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate?
The InChIKey is SULVILBMBBQCOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)14(18-16(20)17(3,4)5)15(19)21-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate?
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate has a molecular weight of 291.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate is sourced from PubChem (CID 165166794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).