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

C15H27NO4 — CID 21353538

IUPAC(2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCC[C@@H](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-6-7-8-11(2)9-10-12(13(17)18)16-14(19)20-15(3,4)5/h6,11-12H,1,7-10H2,2-5H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyJIBQZGYCOJXZFB-NEPJUHHUSA-N
MW285.38 g/mol
LogP3.35
Rot. Bonds8

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

(2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (PubChem CID 21353538) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.

Molecular Properties

Compound Name(2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
PubChem CID21353538
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCC[C@@H](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-6-7-8-11(2)9-10-12(13(17)18)16-14(19)20-15(3,4)5/h6,11-12H,1,7-10H2,2-5H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyJIBQZGYCOJXZFB-NEPJUHHUSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

(2S)-2-(((tert-butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
CID 10588189
Boc-DL-Cha-OH
CID 2817530
2-(((Tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 3559319
(2R)-2-(((tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 7014890
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid
CID 2755927
N-(tert-Butoxycarbonyl)-L-cyclohexylglycine
CID 7004938
2-(((Tert-butoxy)carbonyl)amino)-3-cyclopentylpropanoic acid
CID 3435099
2-(Boc-amino)oct-7-enoic acid
CID 22556529
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-cyclohexylbutanoic acid
CID 22862476
8-Nonenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)-, compd. with N-cyclohexylcyclohexanamine (1:1)
CID 66704134
N-Boc-(R)-2-amino-4-cyclohexylbutanoic acid
CID 124604655
(2R)-2-{bicyclo[4.1.0]hept-3-en-3-yl}-2-{[(tert-butoxy)carbonyl]amino}acetic acid
CID 139022733

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The IUPAC name of (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (CID 21353538) is (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.
What is the SMILES notation for (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The canonical SMILES for (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is C=CCC[C@@H](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The InChIKey is JIBQZGYCOJXZFB-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H27NO4/c1-6-7-8-11(2)9-10-12(13(17)18)16-14(19)20-15(3,4)5/h6,11-12H,1,7-10H2,2-5H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
(2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid has a molecular weight of 285.38 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is sourced from PubChem (CID 21353538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).