4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate

C15H27NO4 — CID 91722483

IUPAC4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CCC)C(=O)OCCCC(C)C
InChIInChI=1S/C15H27NO4/c1-5-8-13(16-15(18)20-10-6-2)14(17)19-11-7-9-12(3)4/h6,12-13H,2,5,7-11H2,1,3-4H3,(H,16,18)
InChIKeyJISMMAQOALHKMT-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds10

About 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate

4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 91722483) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID91722483
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CCC)C(=O)OCCCC(C)C
InChIInChI=1S/C15H27NO4/c1-5-8-13(16-15(18)20-10-6-2)14(17)19-11-7-9-12(3)4/h6,12-13H,2,5,7-11H2,1,3-4H3,(H,16,18)
InChIKeyJISMMAQOALHKMT-UHFFFAOYSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

l-Norvaline, N-allyloxycarbonyl-, ethyl ester
CID 91722481
Boc-Val-Leu-Gly-Oallyl
CID 100936973
methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 166440820
ethyl (3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 118122148
Ethyl 4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 123157006
Ethyl (3R)-N-[(allyloxy)carbonyl]-4,4,4-trifluorovalinate
CID 131735216
ethyl (2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 141386562
l-Norvaline, N-ethoxycarbonyl-, isohexyl ester
CID 91718582
l-Norvaline, N-allyloxycarbonyl-, allyl ester
CID 91722394
l-Norvaline, N-allyloxycarbonyl-, isobutyl ester
CID 91722482
l-Norvaline, N-allyloxycarbonyl-, heptyl ester
CID 91722484
l-Norvaline, N-allyloxycarbonyl-, octyl ester
CID 91722485

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate (CID 91722483) is 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(CCC)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is JISMMAQOALHKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-8-13(16-15(18)20-10-6-2)14(17)19-11-7-9-12(3)4/h6,12-13H,2,5,7-11H2,1,3-4H3,(H,16,18).
What are the key properties of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate?
4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 285.38 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91722483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).