2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid

C17H31NO5 — CID 106490226

IUPAC2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCOCCCCC(CNC(=O)OC(C)(C)C)(CC1CC1)C(=O)O
InChIInChI=1S/C17H31NO5/c1-16(2,3)23-15(21)18-12-17(14(19)20,11-13-7-8-13)9-5-6-10-22-4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyBFZRVQCXNFLKEV-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.20
Rot. Bonds10

About 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid

2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (PubChem CID 106490226) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
PubChem CID106490226
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCOCCCCC(CNC(=O)OC(C)(C)C)(CC1CC1)C(=O)O
InChIInChI=1S/C17H31NO5/c1-16(2,3)23-15(21)18-12-17(14(19)20,11-13-7-8-13)9-5-6-10-22-4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyBFZRVQCXNFLKEV-UHFFFAOYSA-N
XLogP3.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid with MolForge

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Related Compounds

2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 106490219
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
2-(cyclobutylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106488417
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid
CID 106488403
tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
CID 106508788
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 106489184
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 106490223
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 106490246
2-(methoxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487684
2-(cyclopropylmethyl)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106490255
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The IUPAC name of 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (CID 106490226) is 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is COCCCCC(CNC(=O)OC(C)(C)C)(CC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The InChIKey is BFZRVQCXNFLKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-16(2,3)23-15(21)18-12-17(14(19)20,11-13-7-8-13)9-5-6-10-22-4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is sourced from PubChem (CID 106490226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).