ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

C14H25NO4 — CID 10084564

IUPACethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO4/c1-7-18-12(16)9-8-11(10(2)3)15-13(17)19-14(4,5)6/h8-11H,7H2,1-6H3,(H,15,17)/b9-8+/t11-/m1/s1
InChIKeyGIXQAQYYXOSOJF-ANYFNZRUSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 10084564) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID10084564
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO4/c1-7-18-12(16)9-8-11(10(2)3)15-13(17)19-14(4,5)6/h8-11H,7H2,1-6H3,(H,15,17)/b9-8+/t11-/m1/s1
InChIKeyGIXQAQYYXOSOJF-ANYFNZRUSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (E,4R,5S)-5-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134934411
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
CID 10333402
tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate
CID 10062387
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate
CID 102420135
ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134841702
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 10084564) is ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is CCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is GIXQAQYYXOSOJF-ANYFNZRUSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-18-12(16)9-8-11(10(2)3)15-13(17)19-14(4,5)6/h8-11H,7H2,1-6H3,(H,15,17)/b9-8+/t11-/m1/s1.
What are the key properties of ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 10084564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).