2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid

C13H22N2O4S — CID 119241925

IUPAC2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CN1CCCCCCC1=O
InChIInChI=1S/C13H22N2O4S/c16-11(14-6-8-20-10-13(18)19)9-15-7-4-2-1-3-5-12(15)17/h1-10H2,(H,14,16)(H,18,19)
InChIKeyPWCUROZFOYBQDG-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.71
Rot. Bonds7

About 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241925) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241925
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CN1CCCCCCC1=O
InChIInChI=1S/C13H22N2O4S/c16-11(14-6-8-20-10-13(18)19)9-15-7-4-2-1-3-5-12(15)17/h1-10H2,(H,14,16)(H,18,19)
InChIKeyPWCUROZFOYBQDG-UHFFFAOYSA-N
XLogP0.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.71
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

N-(2-hydroxyethyl)-2-(2-oxoazepan-1-yl)acetamide
CID 43388932
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
N-[2-(cycloheptylamino)ethyl]-2-(2-oxoazocan-1-yl)acetamide;hydrochloride
CID 119621354
2-hydroxy-2-methyl-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]propanoic acid
CID 66173577
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
2-[[2-(2-oxoazepan-1-yl)acetyl]amino]acetamide
CID 15308077
N-(3-benzylsulfanylpropyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 74239482
2-[1-[[[2-(2-oxoazepan-1-yl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81165176
4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
CID 119165488
N-[2-(2-methoxyethoxy)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78874251
4-methyl-5-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanoic acid
CID 82009294
N-(4-hydroxybutyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 106843150

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid (CID 119241925) is 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CN1CCCCCCC1=O.
What is the InChIKey of 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is PWCUROZFOYBQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c16-11(14-6-8-20-10-13(18)19)9-15-7-4-2-1-3-5-12(15)17/h1-10H2,(H,14,16)(H,18,19).
What are the key properties of 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).