ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate

C15H22N2O3 — CID 61273586

IUPACethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(N)CC(C)C
InChIInChI=1S/C15H22N2O3/c1-4-20-15(19)11-7-5-6-8-13(11)17-14(18)12(16)9-10(2)3/h5-8,10,12H,4,9,16H2,1-3H3,(H,17,18)
InChIKeyNQUUQGYICUZWGX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.18
Rot. Bonds6

About ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate

ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate (PubChem CID 61273586) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
PubChem CID61273586
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(N)CC(C)C
InChIInChI=1S/C15H22N2O3/c1-4-20-15(19)11-7-5-6-8-13(11)17-14(18)12(16)9-10(2)3/h5-8,10,12H,4,9,16H2,1-3H3,(H,17,18)
InChIKeyNQUUQGYICUZWGX-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]benzoate
CID 79012215
2-[(2-amino-4-methylpentanoyl)amino]benzamide
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(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
2-[(2-amino-4-methylpentanoyl)amino]-N-propylbenzamide
CID 24710893
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
2-amino-4-methyl-N-(2-propylphenyl)pentanamide
CID 43703952
2-[(2-amino-4-methylpentanoyl)amino]-N-cyclopropylbenzamide
CID 24692164
ethyl 2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]benzoate
CID 92685092
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CID 109044011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate?
The IUPAC name of ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate (CID 61273586) is ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(N)CC(C)C.
What is the InChIKey of ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate?
The InChIKey is NQUUQGYICUZWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-20-15(19)11-7-5-6-8-13(11)17-14(18)12(16)9-10(2)3/h5-8,10,12H,4,9,16H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate?
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate is sourced from PubChem (CID 61273586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).