5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid

C17H33NO4 — CID 106488336

IUPAC5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
SMILESCCCC(CCC(C)(C)C)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H33NO4/c1-8-9-17(13(19)20,11-10-15(2,3)4)12-18-14(21)22-16(5,6)7/h8-12H2,1-7H3,(H,18,21)(H,19,20)
InChIKeyKDDUOPOPBALRGS-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.21
Rot. Bonds7

About 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid

5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid (PubChem CID 106488336) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
PubChem CID106488336
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
SMILESCCCC(CCC(C)(C)C)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H33NO4/c1-8-9-17(13(19)20,11-10-15(2,3)4)12-18-14(21)22-16(5,6)7/h8-12H2,1-7H3,(H,18,21)(H,19,20)
InChIKeyKDDUOPOPBALRGS-UHFFFAOYSA-N
XLogP4.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic 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

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
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
2-(methoxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487684
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 106490219
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317
4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)heptanoic acid
CID 106489172
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid?
The IUPAC name of 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid (CID 106488336) is 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid is CCCC(CCC(C)(C)C)(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid?
The InChIKey is KDDUOPOPBALRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-8-9-17(13(19)20,11-10-15(2,3)4)12-18-14(21)22-16(5,6)7/h8-12H2,1-7H3,(H,18,21)(H,19,20).
What are the key properties of 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid?
5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid has a molecular weight of 315.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid is sourced from PubChem (CID 106488336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).