methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate

C15H22N2O3 — CID 61274721

IUPACmethyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)12(16)13(18)17-9-10-5-7-11(8-6-10)14(19)20-4/h5-8,12H,9,16H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyCLZAAVQMCKASSA-GFCCVEGCSA-N
MW278.35 g/mol
LogP1.46
Rot. Bonds4

About methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate

methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate (PubChem CID 61274721) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
PubChem CID61274721
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)12(16)13(18)17-9-10-5-7-11(8-6-10)14(19)20-4/h5-8,12H,9,16H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyCLZAAVQMCKASSA-GFCCVEGCSA-N
XLogP1.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
CID 64896534
(2S)-2-amino-N-[[4-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119718278
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119713155
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864759
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119867271
(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride
CID 119778410

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate (CID 61274721) is methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The InChIKey is CLZAAVQMCKASSA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)12(16)13(18)17-9-10-5-7-11(8-6-10)14(19)20-4/h5-8,12H,9,16H2,1-4H3,(H,17,18)/t12-/m1/s1.
What are the key properties of methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate?
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 61274721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).