3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid

C18H23NO4 — CID 104866496

IUPAC3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid
SMILESCC(CC1CC1)(C(=O)O)N(C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C18H23NO4/c1-18(16(20)21,11-13-7-8-13)19(15-9-10-15)17(22)23-12-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,20,21)
InChIKeyXPBRXHYLAATBTB-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.43
Rot. Bonds7

About 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid

3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid (PubChem CID 104866496) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid
PubChem CID104866496
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid
SMILESCC(CC1CC1)(C(=O)O)N(C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C18H23NO4/c1-18(16(20)21,11-13-7-8-13)19(15-9-10-15)17(22)23-12-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,20,21)
InChIKeyXPBRXHYLAATBTB-UHFFFAOYSA-N
XLogP3.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-methylpropanoic acid
CID 104866498
2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid
CID 113235809
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-methyl-N-[4-(2-oxoethyl)cyclohexyl]carbamate
CID 86589723
4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 138986512
2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid (CID 104866496) is 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid is CC(CC1CC1)(C(=O)O)N(C(=O)OCc1ccccc1)C1CC1.
What is the InChIKey of 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid?
The InChIKey is XPBRXHYLAATBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(16(20)21,11-13-7-8-13)19(15-9-10-15)17(22)23-12-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,20,21).
What are the key properties of 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid?
3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid has a molecular weight of 317.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 104866496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).