4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid

C18H31NO5 — CID 141409750

IUPAC4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC=O)C1CCC(CCCC(=O)O)CC1
InChIInChI=1S/C18H31NO5/c1-18(2,3)24-17(23)19-15(11-12-20)14-9-7-13(8-10-14)5-4-6-16(21)22/h12-15H,4-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyLGBHOMYUMWNQCR-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.53
Rot. Bonds8

About 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid

4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid (PubChem CID 141409750) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid
PubChem CID141409750
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC=O)C1CCC(CCCC(=O)O)CC1
InChIInChI=1S/C18H31NO5/c1-18(2,3)24-17(23)19-15(11-12-20)14-9-7-13(8-10-14)5-4-6-16(21)22/h12-15H,4-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyLGBHOMYUMWNQCR-UHFFFAOYSA-N
XLogP3.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid with MolForge

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Related Compounds

(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
CID 140644876
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid
CID 10471912
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
tert-butyl N-[2-(1-cyclobutylpropan-2-ylamino)-1-cyclopropylethyl]carbamate
CID 103905910
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 164726182
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid?
The IUPAC name of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid (CID 141409750) is 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid.
What is the SMILES notation for 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid?
The canonical SMILES for 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid is CC(C)(C)OC(=O)NC(CC=O)C1CCC(CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid?
The InChIKey is LGBHOMYUMWNQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-18(2,3)24-17(23)19-15(11-12-20)14-9-7-13(8-10-14)5-4-6-16(21)22/h12-15H,4-11H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid?
4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid is sourced from PubChem (CID 141409750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).