ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate

C15H22N2O3 — CID 103929675

IUPACethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](N)C(C)(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-5-20-14(19)10-7-6-8-11(9-10)17-13(18)12(16)15(2,3)4/h6-9,12H,5,16H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeySYGMPLWVLSPREV-LBPRGKRZSA-N
MW278.35 g/mol
LogP2.18
Rot. Bonds4

About ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate

ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate (PubChem CID 103929675) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
PubChem CID103929675
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](N)C(C)(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-5-20-14(19)10-7-6-8-11(9-10)17-13(18)12(16)15(2,3)4/h6-9,12H,5,16H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeySYGMPLWVLSPREV-LBPRGKRZSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
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3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
(2S)-2-amino-N-[3-(ethoxymethyl)phenyl]-3,3-dimethylbutanamide
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ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119714323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate (CID 103929675) is ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@H](N)C(C)(C)C)c1.
What is the InChIKey of ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate?
The InChIKey is SYGMPLWVLSPREV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-20-14(19)10-7-6-8-11(9-10)17-13(18)12(16)15(2,3)4/h6-9,12H,5,16H2,1-4H3,(H,17,18)/t12-/m0/s1.
What are the key properties of ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate?
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate is sourced from PubChem (CID 103929675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).