2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine

C25H46N2O3S — CID 54580807

IUPAC2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCCCCC1
InChIInChI=1S/C13H23NO3S.C12H23N/c1-10(9-18)13(17)14(8-12(15)16)11-6-4-2-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11,18H,2-9H2,1H3,(H,15,16);11-13H,1-10H2
InChIKeyOZBVFCXSWGCMTF-UHFFFAOYSA-N
MW454.72 g/mol
LogP5.43
Rot. Bonds7

About 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine

2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine (PubChem CID 54580807) has the molecular formula C25H46N2O3S and a molecular weight of 454.72 g/mol. Its IUPAC name is 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine
PubChem CID54580807
Molecular FormulaC25H46N2O3S
Molecular Weight454.72 g/mol
Exact Mass454.32
IUPAC Name2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCCCCC1
InChIInChI=1S/C13H23NO3S.C12H23N/c1-10(9-18)13(17)14(8-12(15)16)11-6-4-2-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11,18H,2-9H2,1H3,(H,15,16);11-13H,1-10H2
InChIKeyOZBVFCXSWGCMTF-UHFFFAOYSA-N
XLogP5.43
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminopropanoyl]-cyclohexylamino]acetic acid
CID 13089672
2-[[(2R)-2-aminopropanoyl]-cyclopentylamino]acetic acid
CID 78973399
tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate
CID 13469597
2-[[(2R)-2-amino-3-methylbutanoyl]-cyclopentylamino]acetic acid
CID 79012295
2-[cyclopropyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
CID 75428964
2-[[3-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803
3-[cyclooctyl(2-methylpropanoyl)amino]propanoic acid
CID 82323613
2-[cyclopentylcarbamoyl(cyclopropyl)amino]acetic acid
CID 61187386
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
2-[cyclopentyl-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]amino]acetic acid
CID 102907226
2-[cyclopentyl-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]amino]acetic acid
CID 61465951
2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
CID 57109765

Frequently Asked Questions

What is the IUPAC name of 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine (CID 54580807) is 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N(CC(=O)O)C1CCCCCC1.
What is the InChIKey of 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine?
The InChIKey is OZBVFCXSWGCMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S.C12H23N/c1-10(9-18)13(17)14(8-12(15)16)11-6-4-2-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11,18H,2-9H2,1H3,(H,15,16);11-13H,1-10H2.
What are the key properties of 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine?
2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine has a molecular weight of 454.72 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 54580807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).