3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid

C19H32N2O5 — CID 146596751

IUPAC3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-6-9-13(12-16(22)23)17(24)21(5)15-11-8-7-10-14(15)20-18(25)26-19(2,3)4/h6,13-15H,1,7-12H2,2-5H3,(H,20,25)(H,22,23)/t13?,14-,15-/m0/s1
InChIKeyJCJZZVBUBQRBCX-FGRDXJNISA-N
MW368.47 g/mol
LogP2.95
Rot. Bonds7

About 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid

3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid (PubChem CID 146596751) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid.

Molecular Properties

Compound Name3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid
PubChem CID146596751
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)C(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-6-9-13(12-16(22)23)17(24)21(5)15-11-8-7-10-14(15)20-18(25)26-19(2,3)4/h6,13-15H,1,7-12H2,2-5H3,(H,20,25)(H,22,23)/t13?,14-,15-/m0/s1
InChIKeyJCJZZVBUBQRBCX-FGRDXJNISA-N
XLogP2.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-2-(dimethylamino)cyclopentyl]carbamate
CID 143692343
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
tert-butyl N-[2-(but-3-enylamino)cyclohexyl]carbamate
CID 68975767
tert-butyl N-[(1R,2S)-2-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]cyclohexyl]carbamate
CID 96552191
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 21251921
tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
CID 96552507
tert-butyl N-[2-(hex-5-en-2-ylamino)cycloheptyl]carbamate
CID 107244173
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid?
The IUPAC name of 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid (CID 146596751) is 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid.
What is the SMILES notation for 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid?
The canonical SMILES for 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid is C=CCC(CC(=O)O)C(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid?
The InChIKey is JCJZZVBUBQRBCX-FGRDXJNISA-N. The full InChI is InChI=1S/C19H32N2O5/c1-6-9-13(12-16(22)23)17(24)21(5)15-11-8-7-10-14(15)20-18(25)26-19(2,3)4/h6,13-15H,1,7-12H2,2-5H3,(H,20,25)(H,22,23)/t13?,14-,15-/m0/s1.
What are the key properties of 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid?
3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid has a molecular weight of 368.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]hex-5-enoic acid is sourced from PubChem (CID 146596751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).