[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

C16H22N2O5 — CID 8847927

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(N)=O)C(C)C
InChIInChI=1S/C16H22N2O5/c1-9(2)13(16(21)23-10(3)14(17)19)18-15(20)11-7-5-6-8-12(11)22-4/h5-10,13H,1-4H3,(H2,17,19)(H,18,20)/t10-,13-/m0/s1
InChIKeyMRXRXHXDOYITGJ-GWCFXTLKSA-N
MW322.36 g/mol
LogP0.87
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 8847927) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID8847927
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(N)=O)C(C)C
InChIInChI=1S/C16H22N2O5/c1-9(2)13(16(21)23-10(3)14(17)19)18-15(20)11-7-5-6-8-12(11)22-4/h5-10,13H,1-4H3,(H2,17,19)(H,18,20)/t10-,13-/m0/s1
InChIKeyMRXRXHXDOYITGJ-GWCFXTLKSA-N
XLogP0.87
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567588
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8563198
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565676
2-methoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94867704
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 18231292
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
2-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358737

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (CID 8847927) is [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(N)=O)C(C)C.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is MRXRXHXDOYITGJ-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-9(2)13(16(21)23-10(3)14(17)19)18-15(20)11-7-5-6-8-12(11)22-4/h5-10,13H,1-4H3,(H2,17,19)(H,18,20)/t10-,13-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 322.36 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8847927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).