2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid

C16H30N2O4S — CID 59780083

IUPAC2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(NCCS)CC1
InChIInChI=1S/C16H30N2O4S/c1-15(2,3)22-14(21)18-11-16(10-13(19)20)6-4-12(5-7-16)17-8-9-23/h12,17,23H,4-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyTZVQLNYIXVFZTD-UHFFFAOYSA-N
MW346.49 g/mol
LogP2.43
Rot. Bonds7

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

2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid (PubChem CID 59780083) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
PubChem CID59780083
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(NCCS)CC1
InChIInChI=1S/C16H30N2O4S/c1-15(2,3)22-14(21)18-11-16(10-13(19)20)6-4-12(5-7-16)17-8-9-23/h12,17,23H,4-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyTZVQLNYIXVFZTD-UHFFFAOYSA-N
XLogP2.43
TPSA87.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
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-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-[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
tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid
CID 159848608
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
tert-butyl N-[(4-ethyloxan-4-yl)methyl]carbamate
CID 130674392
tert-butyl N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103653351

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid (CID 59780083) is 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid is CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(NCCS)CC1.
What is the InChIKey of 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid?
The InChIKey is TZVQLNYIXVFZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-15(2,3)22-14(21)18-11-16(10-13(19)20)6-4-12(5-7-16)17-8-9-23/h12,17,23H,4-11H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid?
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid has a molecular weight of 346.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 59780083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).