1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C16H27NO7 — CID 25155020

IUPAC1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCCCC(=O)OC(C)OC(=O)CCC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-6-7-13(19)22-11(2)23-14(20)9-8-12(18)10-17-15(21)24-16(3,4)5/h11H,6-10H2,1-5H3,(H,17,21)
InChIKeyMJKKJNPZAFNXQX-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.09
Rot. Bonds9

About 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 25155020) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Name1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID25155020
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCCCC(=O)OC(C)OC(=O)CCC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-6-7-13(19)22-11(2)23-14(20)9-8-12(18)10-17-15(21)24-16(3,4)5/h11H,6-10H2,1-5H3,(H,17,21)
InChIKeyMJKKJNPZAFNXQX-UHFFFAOYSA-N
XLogP2.09
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
5-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid
CID 160877136
6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170788050
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
tert-butyl N-[1-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexan-2-yl]carbamate
CID 88692273
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160654260
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091
methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
CID 10716793

Frequently Asked Questions

What is the IUPAC name of 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 25155020) is 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is CCCC(=O)OC(C)OC(=O)CCC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is MJKKJNPZAFNXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-6-7-13(19)22-11(2)23-14(20)9-8-12(18)10-17-15(21)24-16(3,4)5/h11H,6-10H2,1-5H3,(H,17,21).
What are the key properties of 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 345.39 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyloxyethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 25155020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).