methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate

C16H21NO5 — CID 21357710

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
SMILESCOC(=O)C(CC=O)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(10-11-18,13(19)21-4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,20)
InChIKeyKJEUBPADEXWRLU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate (PubChem CID 21357710) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
PubChem CID21357710
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
SMILESCOC(=O)C(CC=O)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(10-11-18,13(19)21-4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,20)
InChIKeyKJEUBPADEXWRLU-UHFFFAOYSA-N
XLogP2.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate 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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate
CID 87841982
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
CID 11788901
methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate (CID 21357710) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate is COC(=O)C(CC=O)(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate?
The InChIKey is KJEUBPADEXWRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(10-11-18,13(19)21-4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate has a molecular weight of 307.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate is sourced from PubChem (CID 21357710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).