(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C16H22N2O4 — CID 3956797

IUPAC(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OC(C)C(N)=O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4/c1-9(2)13(16(21)22-11(4)14(17)19)18-15(20)12-7-5-10(3)6-8-12/h5-9,11,13H,1-4H3,(H2,17,19)(H,18,20)
InChIKeyKEVWQBVAEWSGQG-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.17
Rot. Bonds6

About (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 3956797) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID3956797
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OC(C)C(N)=O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4/c1-9(2)13(16(21)22-11(4)14(17)19)18-15(20)12-7-5-10(3)6-8-12/h5-9,11,13H,1-4H3,(H2,17,19)(H,18,20)
InChIKeyKEVWQBVAEWSGQG-UHFFFAOYSA-N
XLogP1.17
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51421726
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55936232
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567588
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
2-(dimethylamino)ethyl (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 2469416
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55935471
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18270137
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 3956797) is (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)NC(C(=O)OC(C)C(N)=O)C(C)C)cc1.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is KEVWQBVAEWSGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9(2)13(16(21)22-11(4)14(17)19)18-15(20)12-7-5-10(3)6-8-12/h5-9,11,13H,1-4H3,(H2,17,19)(H,18,20).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 306.36 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 3956797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).