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

C32H57N3O9 — CID 161119615

IUPAC2-[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
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(CC=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(CCN)CC1
InChIInChI=1S/C16H30N2O4.C16H27NO5/c1-15(2,3)22-14(21)18-11-16(10-13(19)20)7-4-12(5-8-16)6-9-17;1-15(2,3)22-14(21)17-11-16(10-13(19)20)7-4-12(5-8-16)6-9-18/h12H,4-11,17H2,1-3H3,(H,18,21)(H,19,20);9,12H,4-8,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyUKTVHXSYOTTWFP-UHFFFAOYSA-N
MW627.82 g/mol
LogP5.26
Rot. Bonds12

About 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

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 (PubChem CID 161119615) has the molecular formula C32H57N3O9 and a molecular weight of 627.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161119615
Molecular FormulaC32H57N3O9
Molecular Weight627.82 g/mol
Exact Mass627.41
IUPAC Name2-[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
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(CC=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(CCN)CC1
InChIInChI=1S/C16H30N2O4.C16H27NO5/c1-15(2,3)22-14(21)18-11-16(10-13(19)20)7-4-12(5-8-16)6-9-17;1-15(2,3)22-14(21)17-11-16(10-13(19)20)7-4-12(5-8-16)6-9-18/h12H,4-11,17H2,1-3H3,(H,18,21)(H,19,20);9,12H,4-8,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyUKTVHXSYOTTWFP-UHFFFAOYSA-N
XLogP5.26
TPSA194.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 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-[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
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
CID 59780083
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
CID 115671394
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
3-(3-aminopropyldisulfanyl)propan-1-amine;tert-butyl N-[[1-[2-[3-[3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propylsulfanylmethylsulfanyl]propylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 158293198
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
tert-butyl N-[2-[(1-ethylcyclopropyl)methylamino]ethyl]carbamate
CID 103735451
butanedioic acid;tert-butyl N-(2-piperidin-4-ylethyl)carbamate
CID 19020689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(CC=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(CCN)CC1.
What is the InChIKey of 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?
The InChIKey is UKTVHXSYOTTWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4.C16H27NO5/c1-15(2,3)22-14(21)18-11-16(10-13(19)20)7-4-12(5-8-16)6-9-17;1-15(2,3)22-14(21)17-11-16(10-13(19)20)7-4-12(5-8-16)6-9-18/h12H,4-11,17H2,1-3H3,(H,18,21)(H,19,20);9,12H,4-8,10-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 627.82 g/mol, XLogP of 5.26, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161119615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).