pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C15H29NO4 — CID 90819509

IUPACpentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H29NO4/c1-7-8-9-10-19-13(17)12(11(2)3)16-14(18)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)
InChIKeyUKRPZYNVWSBYDI-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.27
Rot. Bonds7

About pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 90819509) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID90819509
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namepentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H29NO4/c1-7-8-9-10-19-13(17)12(11(2)3)16-14(18)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)
InChIKeyUKRPZYNVWSBYDI-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
CID 175521717
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292

Frequently Asked Questions

What is the IUPAC name of pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 90819509) is pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is UKRPZYNVWSBYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-7-8-9-10-19-13(17)12(11(2)3)16-14(18)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18).
What are the key properties of pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 287.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 90819509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).