[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate

C17H23NO5 — CID 59656760

IUPAC[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate
SMILESCC(=O)OCC(C(=O)c1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-12(19)22-11-14(15(20)13-9-7-6-8-10-13)18(5)16(21)23-17(2,3)4/h6-10,14H,11H2,1-5H3
InChIKeyNQSIOLPWQJFHTP-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.67
Rot. Bonds5

About [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate

[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate (PubChem CID 59656760) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate
PubChem CID59656760
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate
SMILESCC(=O)OCC(C(=O)c1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-12(19)22-11-14(15(20)13-9-7-6-8-10-13)18(5)16(21)23-17(2,3)4/h6-10,14H,11H2,1-5H3
InChIKeyNQSIOLPWQJFHTP-UHFFFAOYSA-N
XLogP2.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-5-benzoyloxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 11245491
3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid
CID 70816908
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
benzyl N-[(2R)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 10906568
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 134877613
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-[(E,1R)-1,4-diphenylpent-3-enyl]-N-methylcarbamate
CID 144980444
(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride
CID 87566097
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate?
The IUPAC name of [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate (CID 59656760) is [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate.
What is the SMILES notation for [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate?
The canonical SMILES for [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate is CC(=O)OCC(C(=O)c1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate?
The InChIKey is NQSIOLPWQJFHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12(19)22-11-14(15(20)13-9-7-6-8-10-13)18(5)16(21)23-17(2,3)4/h6-10,14H,11H2,1-5H3.
What are the key properties of [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate?
[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate has a molecular weight of 321.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate is sourced from PubChem (CID 59656760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).