2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid

C17H31NO5 — CID 106488403

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid
SMILESCCCC(CNC(=O)OC(C)(C)C)(CC1CCOCC1)C(=O)O
InChIInChI=1S/C17H31NO5/c1-5-8-17(14(19)20,11-13-6-9-22-10-7-13)12-18-15(21)23-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyPQFVILRBOKFJQM-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.20
Rot. Bonds7

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid (PubChem CID 106488403) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid
PubChem CID106488403
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid
SMILESCCCC(CNC(=O)OC(C)(C)C)(CC1CCOCC1)C(=O)O
InChIInChI=1S/C17H31NO5/c1-5-8-17(14(19)20,11-13-6-9-22-10-7-13)12-18-15(21)23-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyPQFVILRBOKFJQM-UHFFFAOYSA-N
XLogP3.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Analyze 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid with MolForge

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Related Compounds

2-(cyclobutylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106488417
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
5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
CID 106488336
2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 106490226
5,5,5-trifluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylpentanoic acid
CID 106488386
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid
CID 106488353
tert-butyl N-[2-(oxolan-3-ylmethylamino)ethyl]carbamate
CID 115607413
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288
2-(cyclopropylmethyl)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106490255
tert-butyl N-[3-[methyl(oxan-4-ylmethyl)amino]-3-oxopropyl]carbamate
CID 63706668
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 106490246

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid (CID 106488403) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid is CCCC(CNC(=O)OC(C)(C)C)(CC1CCOCC1)C(=O)O.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid?
The InChIKey is PQFVILRBOKFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-5-8-17(14(19)20,11-13-6-9-22-10-7-13)12-18-15(21)23-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(oxan-4-ylmethyl)pentanoic acid is sourced from PubChem (CID 106488403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).