tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C38H68N2O8 — CID 160722798

IUPACtert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)O.CON(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C14H25NO4.C12H23N.C12H20O4/c1-14(2,3)19-12(16)9-11(8-10-6-7-10)13(17)15(4)18-5;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-12(2,3)16-10(13)7-9(11(14)15)6-8-4-5-8/h10-11H,6-9H2,1-5H3;11-13H,1-10H2;8-9H,4-7H2,1-3H3,(H,14,15)/t11-;;9-/m1.1/s1
InChIKeyZJJXDFIGBYRGPO-FZSLGHSASA-N
MW680.97 g/mol
LogP7.61
Rot. Bonds13

About tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 160722798) has the molecular formula C38H68N2O8 and a molecular weight of 680.97 g/mol. Its IUPAC name is tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID160722798
Molecular FormulaC38H68N2O8
Molecular Weight680.97 g/mol
Exact Mass680.50
IUPAC Nametert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)O.CON(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C14H25NO4.C12H23N.C12H20O4/c1-14(2,3)19-12(16)9-11(8-10-6-7-10)13(17)15(4)18-5;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-12(2,3)16-10(13)7-9(11(14)15)6-8-4-5-8/h10-11H,6-9H2,1-5H3;11-13H,1-10H2;8-9H,4-7H2,1-3H3,(H,14,15)/t11-;;9-/m1.1/s1
InChIKeyZJJXDFIGBYRGPO-FZSLGHSASA-N
XLogP7.61
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.97
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 67478212
2-(tert-butylamino)-3-cyclopentyl-N-methoxy-N-methylpropanamide
CID 141416123
tert-butyl N-[(1S)-1-cyclohexyl-2-[methoxy(methyl)amino]-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-methoxymethanamine;hydrochloride
CID 159188171
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
CID 66586456
4-O-tert-butyl 1-O-methyl (2R)-2-(cyclopentylamino)butanedioate
CID 66586454
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 160722798) is tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)C[C@@H](CC1CC1)C(=O)O.CON(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)CC1CC1.
What is the InChIKey of tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is ZJJXDFIGBYRGPO-FZSLGHSASA-N. The full InChI is InChI=1S/C14H25NO4.C12H23N.C12H20O4/c1-14(2,3)19-12(16)9-11(8-10-6-7-10)13(17)15(4)18-5;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-12(2,3)16-10(13)7-9(11(14)15)6-8-4-5-8/h10-11H,6-9H2,1-5H3;11-13H,1-10H2;8-9H,4-7H2,1-3H3,(H,14,15)/t11-;;9-/m1.1/s1.
What are the key properties of tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 680.97 g/mol, XLogP of 7.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(cyclopropylmethyl)-4-[methoxy(methyl)amino]-4-oxobutanoate;N-cyclohexylcyclohexanamine;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 160722798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).