2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one

C26H36N2O5S — CID 175781630

IUPAC2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
SMILESCC(C)C1CCC(C)(S)CC1=O.COC(=O)c1ccccc1N.Cc1cccc(C(=O)O)c1N
InChIInChI=1S/C10H18OS.2C8H9NO2/c1-7(2)8-4-5-10(3,12)6-9(8)11;1-11-8(10)6-4-2-3-5-7(6)9;1-5-3-2-4-6(7(5)9)8(10)11/h7-8,12H,4-6H2,1-3H3;2-5H,9H2,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeySOPDXNPKXAKVIA-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.03
Rot. Bonds3

About 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one

2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one (PubChem CID 175781630) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
PubChem CID175781630
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
SMILESCC(C)C1CCC(C)(S)CC1=O.COC(=O)c1ccccc1N.Cc1cccc(C(=O)O)c1N
InChIInChI=1S/C10H18OS.2C8H9NO2/c1-7(2)8-4-5-10(3,12)6-9(8)11;1-11-8(10)6-4-2-3-5-7(6)9;1-5-3-2-4-6(7(5)9)8(10)11/h7-8,12H,4-6H2,1-3H3;2-5H,9H2,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeySOPDXNPKXAKVIA-UHFFFAOYSA-N
XLogP5.03
TPSA132.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one?
The IUPAC name of 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one (CID 175781630) is 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one.
What is the SMILES notation for 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one?
The canonical SMILES for 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one is CC(C)C1CCC(C)(S)CC1=O.COC(=O)c1ccccc1N.Cc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one?
The InChIKey is SOPDXNPKXAKVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS.2C8H9NO2/c1-7(2)8-4-5-10(3,12)6-9(8)11;1-11-8(10)6-4-2-3-5-7(6)9;1-5-3-2-4-6(7(5)9)8(10)11/h7-8,12H,4-6H2,1-3H3;2-5H,9H2,1H3;2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one?
2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one has a molecular weight of 488.65 g/mol, XLogP of 5.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbenzoic acid;methyl 2-aminobenzoate;5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one is sourced from PubChem (CID 175781630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).