propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate

C15H22N2O3 — CID 80543550

IUPACpropan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C(C)CCN)cc1
InChIInChI=1S/C15H22N2O3/c1-10(2)20-15(19)12-4-6-13(7-5-12)17-14(18)11(3)8-9-16/h4-7,10-11H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyWUDACHCJJYUZOY-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.18
Rot. Bonds6

About propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate

propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate (PubChem CID 80543550) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate
PubChem CID80543550
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namepropan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)C(C)CCN)cc1
InChIInChI=1S/C15H22N2O3/c1-10(2)20-15(19)12-4-6-13(7-5-12)17-14(18)11(3)8-9-16/h4-7,10-11H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyWUDACHCJJYUZOY-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

N-(4-acetylphenyl)-4-amino-2-methylbutanamide
CID 80543884
N-(4-acetamidophenyl)-4-amino-2-methylbutanamide
CID 80542104
4-[(4-amino-2-methylbutanoyl)amino]-N,N-diethylbenzamide
CID 80542029
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
4-amino-2-methyl-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 80542754
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 80543411
propan-2-yl 4-[(1-aminocyclopropanecarbonyl)amino]benzoate
CID 65466796

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate (CID 80543550) is propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)C(C)CCN)cc1.
What is the InChIKey of propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate?
The InChIKey is WUDACHCJJYUZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)20-15(19)12-4-6-13(7-5-12)17-14(18)11(3)8-9-16/h4-7,10-11H,8-9,16H2,1-3H3,(H,17,18).
What are the key properties of propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate?
propan-2-yl 4-[(4-amino-2-methylbutanoyl)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 propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate is sourced from PubChem (CID 80543550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).