methyl 3-amino-2-benzamido-3-methylbutanoate

C13H18N2O3 — CID 123291153

IUPACmethyl 3-amino-2-benzamido-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)C(C)(C)N
InChIInChI=1S/C13H18N2O3/c1-13(2,14)10(12(17)18-3)15-11(16)9-7-5-4-6-8-9/h4-8,10H,14H2,1-3H3,(H,15,16)
InChIKeyHSFKQDTZWPWPOS-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.70
Rot. Bonds4

About methyl 3-amino-2-benzamido-3-methylbutanoate

methyl 3-amino-2-benzamido-3-methylbutanoate (PubChem CID 123291153) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-amino-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-benzamido-3-methylbutanoate
PubChem CID123291153
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-amino-2-benzamido-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)C(C)(C)N
InChIInChI=1S/C13H18N2O3/c1-13(2,14)10(12(17)18-3)15-11(16)9-7-5-4-6-8-9/h4-8,10H,14H2,1-3H3,(H,15,16)
InChIKeyHSFKQDTZWPWPOS-UHFFFAOYSA-N
XLogP0.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-amino-2-[[4-(2-aminophenyl)benzoyl]amino]-3-methylbutanoate
CID 66634538
methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
CID 132564672
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
CID 138705990
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
CID 132837205
methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate
CID 175053137
N-(1-amino-2,2-dimethylpropyl)benzamide;hydrochloride
CID 18770587
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
methyl 2-benzamido-2-methylsulfonylacetate
CID 121218020

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-benzamido-3-methylbutanoate?
The IUPAC name of methyl 3-amino-2-benzamido-3-methylbutanoate (CID 123291153) is methyl 3-amino-2-benzamido-3-methylbutanoate.
What is the SMILES notation for methyl 3-amino-2-benzamido-3-methylbutanoate?
The canonical SMILES for methyl 3-amino-2-benzamido-3-methylbutanoate is COC(=O)C(NC(=O)c1ccccc1)C(C)(C)N.
What is the InChIKey of methyl 3-amino-2-benzamido-3-methylbutanoate?
The InChIKey is HSFKQDTZWPWPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,14)10(12(17)18-3)15-11(16)9-7-5-4-6-8-9/h4-8,10H,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-amino-2-benzamido-3-methylbutanoate?
methyl 3-amino-2-benzamido-3-methylbutanoate has a molecular weight of 250.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 123291153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).