chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H36ClN2O6- — CID 157167729

IUPACchloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC1CCC1)C(=O)O.CCOC(=O)C(CC1CCC1)[N-]Cl
InChIInChI=1S/C12H21NO4.C9H15ClNO2/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-8;1-2-13-9(12)8(11-10)6-7-4-3-5-7/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-8H,2-6H2,1H3/q;-1
InChIKeyANCLWGMDWFRTER-UHFFFAOYSA-N
MW447.98 g/mol
LogP4.79
Rot. Bonds9

About chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 157167729) has the molecular formula C21H36ClN2O6- and a molecular weight of 447.98 g/mol. Its IUPAC name is chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Namechloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID157167729
Molecular FormulaC21H36ClN2O6-
Molecular Weight447.98 g/mol
Exact Mass447.23
IUPAC Namechloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC1CCC1)C(=O)O.CCOC(=O)C(CC1CCC1)[N-]Cl
InChIInChI=1S/C12H21NO4.C9H15ClNO2/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-8;1-2-13-9(12)8(11-10)6-7-4-3-5-7/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-8H,2-6H2,1H3/q;-1
InChIKeyANCLWGMDWFRTER-UHFFFAOYSA-N
XLogP4.79
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161176078
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
CID 57122320
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
CID 59789472
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585

Frequently Asked Questions

What is the IUPAC name of chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 157167729) is chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CC1CCC1)C(=O)O.CCOC(=O)C(CC1CCC1)[N-]Cl.
What is the InChIKey of chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ANCLWGMDWFRTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C9H15ClNO2/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-8;1-2-13-9(12)8(11-10)6-7-4-3-5-7/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-8H,2-6H2,1H3/q;-1.
What are the key properties of chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 447.98 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 157167729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).