2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid

C12H24N2O3S — CID 113427769

IUPAC2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)N(C)CCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C12H24N2O3S/c1-10(2)14(3)7-5-4-6-13-11(15)8-18-9-12(16)17/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyCGGPADKOWDWURG-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.04
Rot. Bonds10

About 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427769) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID113427769
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)N(C)CCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C12H24N2O3S/c1-10(2)14(3)7-5-4-6-13-11(15)8-18-9-12(16)17/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyCGGPADKOWDWURG-UHFFFAOYSA-N
XLogP1.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569861
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
CID 107846497
2-(tert-butylamino)-N-[4-[methyl(propan-2-yl)amino]butyl]acetamide
CID 78958479
5-amino-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pentanamide
CID 82011389
2-[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569874
2,2-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]propanamide
CID 71936802
2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569132
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588449
4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
CID 64888379

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid (CID 113427769) is 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid is CC(C)N(C)CCCCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is CGGPADKOWDWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10(2)14(3)7-5-4-6-13-11(15)8-18-9-12(16)17/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 276.40 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).