methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate

C16H22N2O4 — CID 9112842

IUPACmethyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4/c1-10(2)14(18-11(3)19)15(20)17-9-12-5-7-13(8-6-12)16(21)22-4/h5-8,10,14H,9H2,1-4H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyXLVQLWQCLWQFGM-AWEZNQCLSA-N
MW306.36 g/mol
LogP1.25
Rot. Bonds6

About methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate

methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate (PubChem CID 9112842) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
PubChem CID9112842
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4/c1-10(2)14(18-11(3)19)15(20)17-9-12-5-7-13(8-6-12)16(21)22-4/h5-8,10,14H,9H2,1-4H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyXLVQLWQCLWQFGM-AWEZNQCLSA-N
XLogP1.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 7478812
methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
CID 46559699
methyl 4-[[[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]amino]methyl]benzoate
CID 40799907
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
CID 138740955
(2R)-2-acetamido-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 9495719
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
CID 64896534
methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
CID 40881969
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 90148624
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate (CID 9112842) is methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](NC(C)=O)C(C)C)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate?
The InChIKey is XLVQLWQCLWQFGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)14(18-11(3)19)15(20)17-9-12-5-7-13(8-6-12)16(21)22-4/h5-8,10,14H,9H2,1-4H3,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate?
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 9112842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).