methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate

C16H21NO5 — CID 1121981

IUPACmethyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H21NO5/c1-10(2)9-14(16(20)21-4)17-15(19)12-5-7-13(8-6-12)22-11(3)18/h5-8,10,14H,9H2,1-4H3,(H,17,19)/t14-/m1/s1
InChIKeyWHLZKMIVFQQRAN-CQSZACIVSA-N
MW307.35 g/mol
LogP1.93
Rot. Bonds6

About methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate

methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate (PubChem CID 1121981) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
PubChem CID1121981
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H21NO5/c1-10(2)9-14(16(20)21-4)17-15(19)12-5-7-13(8-6-12)22-11(3)18/h5-8,10,14H,9H2,1-4H3,(H,17,19)/t14-/m1/s1
InChIKeyWHLZKMIVFQQRAN-CQSZACIVSA-N
XLogP1.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate 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

methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
CID 41236732
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate (CID 1121981) is methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate?
The InChIKey is WHLZKMIVFQQRAN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(2)9-14(16(20)21-4)17-15(19)12-5-7-13(8-6-12)22-11(3)18/h5-8,10,14H,9H2,1-4H3,(H,17,19)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate?
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate has a molecular weight of 307.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 1121981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).