2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid

C13H25NO3S — CID 112683221

IUPAC2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CCCCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C13H25NO3S/c1-11(2)7-5-3-4-6-8-14-12(15)9-18-10-13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyTVWOVADKKJKPCW-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.53
Rot. Bonds11

About 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 112683221) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID112683221
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CCCCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C13H25NO3S/c1-11(2)7-5-3-4-6-8-14-12(15)9-18-10-13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyTVWOVADKKJKPCW-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
CID 107846497
2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427769
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-hydroxy-N-(7-methyloctyl)acetamide
CID 134467211
3-methyl-5-(7-methyloctylamino)-5-oxopentanoic acid
CID 62964548
2-(methylamino)-N-(8-methylnonyl)acetamide
CID 170791103
N-(8-methylnonyl)-2-(2-methylpropylamino)acetamide
CID 156546991
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731527
2-(7-methyloctylamino)-2-oxoacetic acid
CID 104766982

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid (CID 112683221) is 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid is CC(C)CCCCCCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is TVWOVADKKJKPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-11(2)7-5-3-4-6-8-14-12(15)9-18-10-13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 275.41 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112683221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).