[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate

C17H29NO4 — CID 10614969

IUPAC[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate
SMILESC=C[C@H](CCC(=C)C)OC(=O)[C@H](CC(C)C)NC(=O)OCC
InChIInChI=1S/C17H29NO4/c1-7-14(10-9-12(3)4)22-16(19)15(11-13(5)6)18-17(20)21-8-2/h7,13-15H,1,3,8-11H2,2,4-6H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyRXYGCBWRXNCVTD-CABCVRRESA-N
MW311.42 g/mol
LogP3.60
Rot. Bonds10

About [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate

[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate (PubChem CID 10614969) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate
PubChem CID10614969
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate
SMILESC=C[C@H](CCC(=C)C)OC(=O)[C@H](CC(C)C)NC(=O)OCC
InChIInChI=1S/C17H29NO4/c1-7-14(10-9-12(3)4)22-16(19)15(11-13(5)6)18-17(20)21-8-2/h7,13-15H,1,3,8-11H2,2,4-6H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyRXYGCBWRXNCVTD-CABCVRRESA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 166440820
2-Aminopent-4-enoic acid, N-(2-ethylhexyloxycarbonyl)-, pentyl ester
CID 91693104
2-Aminopent-4-enoic acid, N-(2-ethylhexyloxycarbonyl)-, isobutyl ester
CID 91693132
2-Aminopent-4-enoic acid, N-(2-ethylhexyloxycarbonyl)-, 2-ethylhexyl ester
CID 91693186
2-Aminopent-4-enoic acid, N-(2-ethylhexyloxycarbonyl)-, hexyl ester
CID 91693669
l-Norvaline, N-allyloxycarbonyl-, isobutyl ester
CID 91722482
l-Norvaline, N-allyloxycarbonyl-, isohexyl ester
CID 91722483
Boc-l-leucine acryloyloxyethyl ester
CID 102192049
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298
butyl N-(5-ethenyl-2-oxooxolan-3-yl)carbamate
CID 336196
l-Leucine, N-methoxycarbonyl-, undec-10-enyl ester
CID 6423228
l-Leucine, N-ethoxycarbonyl-, undec-10-enyl ester
CID 6424358

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate (CID 10614969) is [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate is C=C[C@H](CCC(=C)C)OC(=O)[C@H](CC(C)C)NC(=O)OCC.
What is the InChIKey of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate?
The InChIKey is RXYGCBWRXNCVTD-CABCVRRESA-N. The full InChI is InChI=1S/C17H29NO4/c1-7-14(10-9-12(3)4)22-16(19)15(11-13(5)6)18-17(20)21-8-2/h7,13-15H,1,3,8-11H2,2,4-6H3,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate?
[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate has a molecular weight of 311.42 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 10614969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).