(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

C15H27NO4 — CID 15928568

IUPAC(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)C[C@@H](/C=C/[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-10(2)9-12(8-7-11(3)13(17)18)16-14(19)20-15(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,16,19)(H,17,18)/b8-7+/t11-,12-/m1/s1
InChIKeyUUGNJJSSUXHGCO-IDDPWSFUSA-N
MW285.38 g/mol
LogP3.20
Rot. Bonds6

About (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (PubChem CID 15928568) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.

Molecular Properties

Compound Name(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
PubChem CID15928568
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)C[C@@H](/C=C/[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-10(2)9-12(8-7-11(3)13(17)18)16-14(19)20-15(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,16,19)(H,17,18)/b8-7+/t11-,12-/m1/s1
InChIKeyUUGNJJSSUXHGCO-IDDPWSFUSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid with MolForge

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Related Compounds

7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 73453573
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
CID 164848968
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 20684799
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526

Frequently Asked Questions

What is the IUPAC name of (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The IUPAC name of (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (CID 15928568) is (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.
What is the SMILES notation for (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The canonical SMILES for (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is CC(C)C[C@@H](/C=C/[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The InChIKey is UUGNJJSSUXHGCO-IDDPWSFUSA-N. The full InChI is InChI=1S/C15H27NO4/c1-10(2)9-12(8-7-11(3)13(17)18)16-14(19)20-15(4,5)6/h7-8,10-12H,9H2,1-6H3,(H,16,19)(H,17,18)/b8-7+/t11-,12-/m1/s1.
What are the key properties of (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid has a molecular weight of 285.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is sourced from PubChem (CID 15928568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).