methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate

C15H22N2O4 — CID 61095584

IUPACmethyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OC)C(C)C)cc1N
InChIInChI=1S/C15H22N2O4/c1-5-21-12-7-6-10(8-11(12)16)14(18)17-13(9(2)3)15(19)20-4/h6-9,13H,5,16H2,1-4H3,(H,17,18)
InChIKeySYLPNRHDRUKIHC-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.59
Rot. Bonds6

About methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate

methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 61095584) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID61095584
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OC)C(C)C)cc1N
InChIInChI=1S/C15H22N2O4/c1-5-21-12-7-6-10(8-11(12)16)14(18)17-13(9(2)3)15(19)20-4/h6-9,13H,5,16H2,1-4H3,(H,17,18)
InChIKeySYLPNRHDRUKIHC-UHFFFAOYSA-N
XLogP1.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
ethyl 2-[(3-amino-4-ethoxybenzoyl)amino]propanoate
CID 61498178
3-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-ethoxybenzamide
CID 61476191
3-amino-4-ethoxy-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64628978
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
3-amino-4-ethoxy-N-(1-hydroxybutan-2-yl)benzamide
CID 61094806
3-amino-4-ethoxy-N-octan-2-ylbenzamide
CID 61476185
3-amino-4-ethoxy-N-(1-thiophen-2-ylethyl)benzamide
CID 61093835
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
3-amino-4-(2-methylpropoxy)-N-propan-2-ylbenzamide
CID 82070404
3-amino-4-ethoxy-N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 61126328

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 61095584) is methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)NC(C(=O)OC)C(C)C)cc1N.
What is the InChIKey of methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is SYLPNRHDRUKIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-21-12-7-6-10(8-11(12)16)14(18)17-13(9(2)3)15(19)20-4/h6-9,13H,5,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate?
methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 294.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 61095584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).