2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C16H21NO5 — CID 22238457

IUPAC2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC=O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(21)17-16(9-10-18,13(19)20)11-12-7-5-4-6-8-12/h4-8,10H,9,11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyOYBABZACVOGMBW-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.17
Rot. Bonds6

About 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 22238457) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID22238457
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC=O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(21)17-16(9-10-18,13(19)20)11-12-7-5-4-6-8-12/h4-8,10H,9,11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyOYBABZACVOGMBW-UHFFFAOYSA-N
XLogP2.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid
CID 67916313
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
CID 21357710
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
CID 67320592
2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 87813612
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
tert-butyl N-[2-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamate
CID 87172993

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 22238457) is 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(CC=O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is OYBABZACVOGMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-14(21)17-16(9-10-18,13(19)20)11-12-7-5-4-6-8-12/h4-8,10H,9,11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22238457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).