3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid

C20H36N2O4S2 — CID 10071494

IUPAC3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid
SMILESNC(CSSCC(N)CC1CCCC(C(=O)O)C1)CC1CCCC(C(=O)O)C1
InChIInChI=1S/C20H36N2O4S2/c21-17(9-13-3-1-5-15(7-13)19(23)24)11-27-28-12-18(22)10-14-4-2-6-16(8-14)20(25)26/h13-18H,1-12,21-22H2,(H,23,24)(H,25,26)
InChIKeyBHQIYKONBJNYLO-UHFFFAOYSA-N
MW432.65 g/mol
LogP3.58
Rot. Bonds11

About 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid

3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid (PubChem CID 10071494) has the molecular formula C20H36N2O4S2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid
PubChem CID10071494
Molecular FormulaC20H36N2O4S2
Molecular Weight432.65 g/mol
Exact Mass432.21
IUPAC Name3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid
SMILESNC(CSSCC(N)CC1CCCC(C(=O)O)C1)CC1CCCC(C(=O)O)C1
InChIInChI=1S/C20H36N2O4S2/c21-17(9-13-3-1-5-15(7-13)19(23)24)11-27-28-12-18(22)10-14-4-2-6-16(8-14)20(25)26/h13-18H,1-12,21-22H2,(H,23,24)(H,25,26)
InChIKeyBHQIYKONBJNYLO-UHFFFAOYSA-N
XLogP3.58
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 172529377
trans-(1R,3R)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 18632959
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
(3S)-3-amino-4-cyclobutylbutanoic acid
CID 66644622
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
3-phenacylcyclohexane-1-carboxylic acid
CID 53436258
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580
cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid
CID 67863666
3-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952306
(3S)-3-amino-4-cyclopentylbutanoic acid
CID 55254497
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
1-[3-(2-methylpropyl)cyclohexyl]ethanone
CID 107430523

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid (CID 10071494) is 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid is NC(CSSCC(N)CC1CCCC(C(=O)O)C1)CC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid?
The InChIKey is BHQIYKONBJNYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4S2/c21-17(9-13-3-1-5-15(7-13)19(23)24)11-27-28-12-18(22)10-14-4-2-6-16(8-14)20(25)26/h13-18H,1-12,21-22H2,(H,23,24)(H,25,26).
What are the key properties of 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid?
3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid has a molecular weight of 432.65 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[[2-amino-3-(3-carboxycyclohexyl)propyl]disulfanyl]propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10071494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).