2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid

C10H19N3O4S — CID 107424652

IUPAC2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCC(C#N)S(=O)(=O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C10H19N3O4S/c1-4-9(7-11)18(16,17)13(8-10(14)15)6-5-12(2)3/h9H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyZZGFNLWIFKYLPV-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.43
Rot. Bonds8

About 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107424652) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107424652
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCC(C#N)S(=O)(=O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C10H19N3O4S/c1-4-9(7-11)18(16,17)13(8-10(14)15)6-5-12(2)3/h9H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyZZGFNLWIFKYLPV-UHFFFAOYSA-N
XLogP-0.43
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107424652) is 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid is CCC(C#N)S(=O)(=O)N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is ZZGFNLWIFKYLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-4-9(7-11)18(16,17)13(8-10(14)15)6-5-12(2)3/h9H,4-6,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 277.35 g/mol, XLogP of -0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyanopropylsulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107424652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).