9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid

C22H40N4O8S2 — CID 87656016

IUPAC9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid
SMILESCSC(CCCC(CCC(N)=O)C(N)=O)C(=O)O.CSC(CCCC(CCC(N)=O)C(N)=O)C(=O)O
InChIInChI=1S/2C11H20N2O4S/c2*1-18-8(11(16)17)4-2-3-7(10(13)15)5-6-9(12)14/h2*7-8H,2-6H2,1H3,(H2,12,14)(H2,13,15)(H,16,17)
InChIKeyQWGZZFDMGWBSHQ-UHFFFAOYSA-N
MW552.72 g/mol
LogP0.68
Rot. Bonds20

About 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid

9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid (PubChem CID 87656016) has the molecular formula C22H40N4O8S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid.

Molecular Properties

Compound Name9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid
PubChem CID87656016
Molecular FormulaC22H40N4O8S2
Molecular Weight552.72 g/mol
Exact Mass552.23
IUPAC Name9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid
SMILESCSC(CCCC(CCC(N)=O)C(N)=O)C(=O)O.CSC(CCCC(CCC(N)=O)C(N)=O)C(=O)O
InChIInChI=1S/2C11H20N2O4S/c2*1-18-8(11(16)17)4-2-3-7(10(13)15)5-6-9(12)14/h2*7-8H,2-6H2,1H3,(H2,12,14)(H2,13,15)(H,16,17)
InChIKeyQWGZZFDMGWBSHQ-UHFFFAOYSA-N
XLogP0.68
TPSA246.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 100986466
2-(2-hydroxyethyl)pentanediamide
CID 23104502
(2S)-2-ethylpentanediamide
CID 146526357
2-(3-amino-3-oxopropyl)heptadecanoic acid
CID 174561559
2-(3-aminopropyl)hexanediamide
CID 174684338
2-undecylhexanediamide
CID 174629940
2-propylhexadecanediamide
CID 142717306
2-(2-hydroxypropyl)pentanediamide
CID 23104492
(4R)-4-carbamoylheptanoic acid
CID 171618269
2-propylhexanamide
CID 19818979
2,9-dibutyldecanediamide
CID 141080467
2-hexyloctanamide
CID 87302701

Frequently Asked Questions

What is the IUPAC name of 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid?
The IUPAC name of 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid (CID 87656016) is 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid.
What is the SMILES notation for 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid?
The canonical SMILES for 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid is CSC(CCCC(CCC(N)=O)C(N)=O)C(=O)O.CSC(CCCC(CCC(N)=O)C(N)=O)C(=O)O.
What is the InChIKey of 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid?
The InChIKey is QWGZZFDMGWBSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2O4S/c2*1-18-8(11(16)17)4-2-3-7(10(13)15)5-6-9(12)14/h2*7-8H,2-6H2,1H3,(H2,12,14)(H2,13,15)(H,16,17).
What are the key properties of 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid?
9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid has a molecular weight of 552.72 g/mol, XLogP of 0.68, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-6-carbamoyl-2-methylsulfanyl-9-oxononanoic acid is sourced from PubChem (CID 87656016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).