benzyl (2S)-2-benzamido-3-methylbutanoate

C19H21NO3 — CID 689908

IUPACbenzyl (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-14(2)17(20-18(21)16-11-7-4-8-12-16)19(22)23-13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyJZWBQLLNCXIHEJ-KRWDZBQOSA-N
MW311.38 g/mol
LogP3.18
Rot. Bonds6

About benzyl (2S)-2-benzamido-3-methylbutanoate

benzyl (2S)-2-benzamido-3-methylbutanoate (PubChem CID 689908) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-benzamido-3-methylbutanoate
PubChem CID689908
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namebenzyl (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-14(2)17(20-18(21)16-11-7-4-8-12-16)19(22)23-13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyJZWBQLLNCXIHEJ-KRWDZBQOSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-2-benzamido-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-benzamido-3-methylbutanoate (CID 689908) is benzyl (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is JZWBQLLNCXIHEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14(2)17(20-18(21)16-11-7-4-8-12-16)19(22)23-13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-benzamido-3-methylbutanoate?
benzyl (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 311.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 689908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).