(2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

C17H31NO4 — CID 162405392

IUPAC(2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCCC(C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31NO4/c1-7-9-10-12(3)11-13(8-2)14(15(19)20)18-16(21)22-17(4,5)6/h7,12-14H,1,8-11H2,2-6H3,(H,18,21)(H,19,20)/t12?,13-,14+/m1/s1
InChIKeyWQXVMIZWGSKZIJ-IUZLNWEFSA-N
MW313.44 g/mol
LogP3.98
Rot. Bonds9

About (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

(2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (PubChem CID 162405392) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.

Molecular Properties

Compound Name(2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
PubChem CID162405392
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name(2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCCC(C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31NO4/c1-7-9-10-12(3)11-13(8-2)14(15(19)20)18-16(21)22-17(4,5)6/h7,12-14H,1,8-11H2,2-6H3,(H,18,21)(H,19,20)/t12?,13-,14+/m1/s1
InChIKeyWQXVMIZWGSKZIJ-IUZLNWEFSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Boc-amino)oct-7-enoic acid
CID 22556529
8-Nonenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-, compd. with N-cyclohexylcyclohexanamine (1:1)
CID 66704134
(2R)-2-{bicyclo[4.1.0]hept-3-en-3-yl}-2-{[(tert-butoxy)carbonyl]amino}acetic acid
CID 139022733
(2S)-2-(Boc-amino)-6-heptenoic acid
CID 11172571
(2S)-N-Boc-amino-non-8-enoic acid
CID 11507316
(2S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 21083648
5-Fluoro-2,6-di-tert-butoxycarbonylamino-7-octenoic acid
CID 53927078
5-Fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 58801166
5,5-Difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 58801297
(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 59554172
4-[1-(1-Fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 142085485
(2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 154008980

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The IUPAC name of (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (CID 162405392) is (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.
What is the SMILES notation for (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The canonical SMILES for (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is C=CCCC(C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The InChIKey is WQXVMIZWGSKZIJ-IUZLNWEFSA-N. The full InChI is InChI=1S/C17H31NO4/c1-7-9-10-12(3)11-13(8-2)14(15(19)20)18-16(21)22-17(4,5)6/h7,12-14H,1,8-11H2,2-6H3,(H,18,21)(H,19,20)/t12?,13-,14+/m1/s1.
What are the key properties of (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
(2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid has a molecular weight of 313.44 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is sourced from PubChem (CID 162405392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).