N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid

C27H44N2O5S — CID 54582178

IUPACN-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.COc1ccc(N(C(=O)C(C)CS)C(C)C(=O)O)cc1OC
InChIInChI=1S/C15H21NO5S.C12H23N/c1-9(8-22)14(17)16(10(2)15(18)19)11-5-6-12(20-3)13(7-11)21-4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-7,9-10,22H,8H2,1-4H3,(H,18,19);11-13H,1-10H2
InChIKeyFBJACOLJNHPYBC-UHFFFAOYSA-N
MW508.73 g/mol
LogP5.32
Rot. Bonds9

About N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid

N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid (PubChem CID 54582178) has the molecular formula C27H44N2O5S and a molecular weight of 508.73 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid
PubChem CID54582178
Molecular FormulaC27H44N2O5S
Molecular Weight508.73 g/mol
Exact Mass508.30
IUPAC NameN-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.COc1ccc(N(C(=O)C(C)CS)C(C)C(=O)O)cc1OC
InChIInChI=1S/C15H21NO5S.C12H23N/c1-9(8-22)14(17)16(10(2)15(18)19)11-5-6-12(20-3)13(7-11)21-4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-7,9-10,22H,8H2,1-4H3,(H,18,19);11-13H,1-10H2
InChIKeyFBJACOLJNHPYBC-UHFFFAOYSA-N
XLogP5.32
TPSA88.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid (CID 54582178) is N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid is C1CCC(NC2CCCCC2)CC1.COc1ccc(N(C(=O)C(C)CS)C(C)C(=O)O)cc1OC.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid?
The InChIKey is FBJACOLJNHPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S.C12H23N/c1-9(8-22)14(17)16(10(2)15(18)19)11-5-6-12(20-3)13(7-11)21-4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-7,9-10,22H,8H2,1-4H3,(H,18,19);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid?
N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid has a molecular weight of 508.73 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-(3,4-dimethoxy-N-(2-methyl-3-sulfanylpropanoyl)anilino)propanoic acid is sourced from PubChem (CID 54582178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).