1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid

C14H26N2O3S — CID 63957308

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H26N2O3S/c1-11(10-20-2)9-15-13(19)16-14(12(17)18)7-5-3-4-6-8-14/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPPCMEMBEJHKMEW-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.46
Rot. Bonds6

About 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid

1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 63957308) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID63957308
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H26N2O3S/c1-11(10-20-2)9-15-13(19)16-14(12(17)18)7-5-3-4-6-8-14/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPPCMEMBEJHKMEW-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid (CID 63957308) is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid is CSCC(C)CNC(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is PPCMEMBEJHKMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-11(10-20-2)9-15-13(19)16-14(12(17)18)7-5-3-4-6-8-14/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid?
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63957308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).