ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate

C15H30N2O4 — CID 140629551

IUPACethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(CCCNC(=O)OC(C)(C)C)NC(C)C
InChIInChI=1S/C15H30N2O4/c1-7-20-13(18)12(17-11(2)3)9-8-10-16-14(19)21-15(4,5)6/h11-12,17H,7-10H2,1-6H3,(H,16,19)
InChIKeyVVUNMVWZWLIOBH-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.22
Rot. Bonds8

About ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate

ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate (PubChem CID 140629551) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
PubChem CID140629551
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(CCCNC(=O)OC(C)(C)C)NC(C)C
InChIInChI=1S/C15H30N2O4/c1-7-20-13(18)12(17-11(2)3)9-8-10-16-14(19)21-15(4,5)6/h11-12,17H,7-10H2,1-6H3,(H,16,19)
InChIKeyVVUNMVWZWLIOBH-UHFFFAOYSA-N
XLogP2.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723813
tert-butyl N-[5-methoxy-4-(propan-2-ylamino)pentyl]carbamate
CID 103386966
tert-butyl N-(4,4-diethoxybutyl)carbamate
CID 11196290
ethyl 2-(2,3-diethoxy-3-oxopropoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54477505
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 86743723
ethyl (2S)-2-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propanoate
CID 175475668
5-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 141292259
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
tert-butyl N-butylcarbamate;methane
CID 153346289

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate?
The IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate (CID 140629551) is ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate is CCOC(=O)C(CCCNC(=O)OC(C)(C)C)NC(C)C.
What is the InChIKey of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate?
The InChIKey is VVUNMVWZWLIOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-7-20-13(18)12(17-11(2)3)9-8-10-16-14(19)21-15(4,5)6/h11-12,17H,7-10H2,1-6H3,(H,16,19).
What are the key properties of ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate?
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate has a molecular weight of 302.42 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 140629551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).