3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C18H25NO4 — CID 151027813

IUPAC3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(c1ccccc1)C1CCC1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15(16(20)21)14(13-10-7-11-13)12-8-5-4-6-9-12/h4-6,8-9,13-15H,7,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyLZKOAEUENKRXGI-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.55
Rot. Bonds5

About 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 151027813) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID151027813
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(c1ccccc1)C1CCC1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15(16(20)21)14(13-10-7-11-13)12-8-5-4-6-9-12/h4-6,8-9,13-15H,7,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyLZKOAEUENKRXGI-UHFFFAOYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-cyclopentyl-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71073451
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
(2S)-5-[cyclopentyl(phenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 174627427
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
(2S,3S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 130332365
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
tert-butyl N-(4-amino-1-cyclobutyl-4-oxo-3-phenylmethoxybutan-2-yl)carbamate
CID 152816410
tert-butyl N-[2-[(2-methylcyclopentyl)amino]-1-phenylethyl]carbamate
CID 103748481
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 151027813) is 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)NC(C(=O)O)C(c1ccccc1)C1CCC1.
What is the InChIKey of 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is LZKOAEUENKRXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15(16(20)21)14(13-10-7-11-13)12-8-5-4-6-9-12/h4-6,8-9,13-15H,7,10-11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 151027813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).