2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid

C28H49N3O9 — CID 159190727

IUPAC2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(N)CC1
InChIInChI=1S/C14H26N2O4.C14H23NO5/c1-13(2,3)20-12(19)16-9-14(8-11(17)18)6-4-10(15)5-7-14;1-13(2,3)20-12(19)15-9-14(8-11(17)18)6-4-10(16)5-7-14/h10H,4-9,15H2,1-3H3,(H,16,19)(H,17,18);4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKOBAWVXZIPYFRU-UHFFFAOYSA-N
MW571.71 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid

2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid (PubChem CID 159190727) has the molecular formula C28H49N3O9 and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid
PubChem CID159190727
Molecular FormulaC28H49N3O9
Molecular Weight571.71 g/mol
Exact Mass571.35
IUPAC Name2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(N)CC1
InChIInChI=1S/C14H26N2O4.C14H23NO5/c1-13(2,3)20-12(19)16-9-14(8-11(17)18)6-4-10(15)5-7-14;1-13(2,3)20-12(19)15-9-14(8-11(17)18)6-4-10(16)5-7-14/h10H,4-9,15H2,1-3H3,(H,16,19)(H,17,18);4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKOBAWVXZIPYFRU-UHFFFAOYSA-N
XLogP3.99
TPSA194.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
CID 59780083
2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide
CID 159793010
2-[4-(2-aminoethyl)-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-oxoethyl)cyclohexyl]acetic acid
CID 161119615
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate
CID 154814445
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid (CID 159190727) is 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid is CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(N)CC1.
What is the InChIKey of 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid?
The InChIKey is KOBAWVXZIPYFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C14H23NO5/c1-13(2,3)20-12(19)16-9-14(8-11(17)18)6-4-10(15)5-7-14;1-13(2,3)20-12(19)15-9-14(8-11(17)18)6-4-10(16)5-7-14/h10H,4-9,15H2,1-3H3,(H,16,19)(H,17,18);4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid?
2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid has a molecular weight of 571.71 g/mol, XLogP of 3.99, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid is sourced from PubChem (CID 159190727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).