2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H25NO4 — CID 106509187

IUPAC2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccccc1C(CNC(=O)OC(C)(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C18H25NO4/c1-12-7-5-6-8-14(12)18(15(20)21,13-9-10-13)11-19-16(22)23-17(2,3)4/h5-8,13H,9-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyAQOKLEAWPQWFRO-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.25
Rot. Bonds5

About 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 106509187) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID106509187
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccccc1C(CNC(=O)OC(C)(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C18H25NO4/c1-12-7-5-6-8-14(12)18(15(20)21,13-9-10-13)11-19-16(22)23-17(2,3)4/h5-8,13H,9-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyAQOKLEAWPQWFRO-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-hydroxy-2-methyl-2-(2-methylphenyl)propyl]carbamate
CID 106507429
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
CID 106507423
tert-butyl N-[2-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)pentyl]carbamate
CID 106507424
tert-butyl N-[2-cyclopropyl-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106506656
2-cyclopropyl-4-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 106489825
2-cycloheptyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487777
tert-butyl N-[2-(2-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamate
CID 84730383
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 106489417
2-(cyclohexylmethyl)-2-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106489840
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[2-cyclopropyl-2-(ethylamino)propyl]carbamate
CID 103790492

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 106509187) is 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccccc1C(CNC(=O)OC(C)(C)C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is AQOKLEAWPQWFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-7-5-6-8-14(12)18(15(20)21,13-9-10-13)11-19-16(22)23-17(2,3)4/h5-8,13H,9-11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 106509187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).