2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid

C9H18N2O3S — CID 134863036

IUPAC2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid
SMILESNCCCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H18N2O3S/c10-4-2-1-3-5-11-8(12)6-15-7-9(13)14/h1-7,10H2,(H,11,12)(H,13,14)
InChIKeyXMXRNGVSVKJNNH-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.05
Rot. Bonds9

About 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 134863036) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID134863036
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid
SMILESNCCCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H18N2O3S/c10-4-2-1-3-5-11-8(12)6-15-7-9(13)14/h1-7,10H2,(H,11,12)(H,13,14)
InChIKeyXMXRNGVSVKJNNH-UHFFFAOYSA-N
XLogP0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

thioacetic acid S-[(5-amino-pentylcarbamoyl)-methyl] ester trifluroacetate
CID 86603501
thioacetic acid S-[(6-amino-hexylcarbamoyl)-methyl] ester trifluroacetate
CID 86603505
(2R)-2-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 129364476
2-({[(2-Methylpropyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 16795839
2-[2-(Butylamino)-2-oxoethyl]sulfanylacetic acid
CID 60625447
2-[2-Oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid
CID 104570236
2-[2-Oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid
CID 104570237
2-[2-(Cyclohexylamino)-2-oxoethyl]sulfanylacetic acid
CID 864328
2-[2-(Butanoylamino)ethylsulfanyl]acetic acid
CID 18978096
2-[2-(3-Acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
2-(2-hydroxyethylsulfanyl)-N-[5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]pentyl]acetamide
CID 20756417
4-Acetylsulfanylhexylcarbamic acid
CID 21928348

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid (CID 134863036) is 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid is NCCCCCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XMXRNGVSVKJNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c10-4-2-1-3-5-11-8(12)6-15-7-9(13)14/h1-7,10H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 234.32 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 134863036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).