2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid

C17H31NO4 — CID 106487777

IUPAC2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)OC(C)(C)C)(C(=O)O)C1CCCCCC1
InChIInChI=1S/C17H31NO4/c1-5-17(14(19)20,13-10-8-6-7-9-11-13)12-18-15(21)22-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyCYGUCLVYLRMRET-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.96
Rot. Bonds5

About 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid

2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (PubChem CID 106487777) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
PubChem CID106487777
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)OC(C)(C)C)(C(=O)O)C1CCCCCC1
InChIInChI=1S/C17H31NO4/c1-5-17(14(19)20,13-10-8-6-7-9-11-13)12-18-15(21)22-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyCYGUCLVYLRMRET-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylmethyl)-2-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106489840
2-cyclopropyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(oxan-2-yl)propanoic acid
CID 106489809
2-cyclopropyl-4-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106489825
2-cyclopropyl-2-(cyclopropylmethoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106931599
tert-butyl N-[2-(2-cyclohexylethylamino)-2-ethylbutyl]carbamate
CID 107251984
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
2-cyclopropyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107067066
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-[2-cyclopropyl-2-(ethylamino)propyl]carbamate
CID 103790492

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The IUPAC name of 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (CID 106487777) is 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.
What is the SMILES notation for 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The canonical SMILES for 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is CCC(CNC(=O)OC(C)(C)C)(C(=O)O)C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The InChIKey is CYGUCLVYLRMRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-17(14(19)20,13-10-8-6-7-9-11-13)12-18-15(21)22-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid has a molecular weight of 313.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is sourced from PubChem (CID 106487777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).