2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid

C12H20N2O5S2 — CID 166675580

IUPAC2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
SMILESCCN(CC)C(=S)SCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O5S2/c1-3-13(4-2)12(20)21-6-5-9(15)14(7-10(16)17)8-11(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyADCQOPDNJYFLIO-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.73
Rot. Bonds9

About 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid (PubChem CID 166675580) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
PubChem CID166675580
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
SMILESCCN(CC)C(=S)SCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O5S2/c1-3-13(4-2)12(20)21-6-5-9(15)14(7-10(16)17)8-11(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyADCQOPDNJYFLIO-UHFFFAOYSA-N
XLogP0.73
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid (CID 166675580) is 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid is CCN(CC)C(=S)SCCC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
The InChIKey is ADCQOPDNJYFLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-3-13(4-2)12(20)21-6-5-9(15)14(7-10(16)17)8-11(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid has a molecular weight of 336.44 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 166675580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).