2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid

C11H19N5O4S — CID 60840243

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid
SMILESCCCn1nnnc1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O4S/c1-2-4-16-10(12-13-14-16)6-15(7-11(17)18)9-3-5-21(19,20)8-9/h9H,2-8H2,1H3,(H,17,18)
InChIKeySRJCUTHWXGMQHA-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.84
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid (PubChem CID 60840243) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid
PubChem CID60840243
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid
SMILESCCCn1nnnc1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O4S/c1-2-4-16-10(12-13-14-16)6-15(7-11(17)18)9-3-5-21(19,20)8-9/h9H,2-8H2,1H3,(H,17,18)
InChIKeySRJCUTHWXGMQHA-UHFFFAOYSA-N
XLogP-0.84
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60839894
2-[(1-Cyclopropyltetrazol-5-yl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60840069
2-[(1,1-Dioxothiolan-3-yl)-[2-(tetrazol-1-yl)acetyl]amino]acetic acid
CID 60846069
2-[(1,1-Dioxothiolan-3-yl)-(1-methyltetrazol-5-yl)amino]acetic acid
CID 63152209
2-[(1,1-Dioxothiolan-3-yl)-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65601801
2-[(1,1-Dioxothiolan-3-yl)-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65611061
2-[(1,1-Dioxothiolan-3-yl)-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65611062
2-[(1,1-Dioxothiolan-3-yl)-[(2-ethyl-1,2,4-triazol-3-yl)methyl]amino]acetic acid
CID 65611263
2-[5-(Methylsulfonylmethyl)tetrazol-1-yl]propanoic acid
CID 66040785
2-[5-(1,1-Dioxothiolan-3-yl)tetrazol-1-yl]propanoic acid
CID 66042181
2-[5-(Methylsulfonylmethyl)tetrazol-1-yl]acetic acid
CID 66042974
2-[5-(1,1-Dioxothiolan-3-yl)tetrazol-1-yl]acetic acid
CID 66043169

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid (CID 60840243) is 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid is CCCn1nnnc1CN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid?
The InChIKey is SRJCUTHWXGMQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-2-4-16-10(12-13-14-16)6-15(7-11(17)18)9-3-5-21(19,20)8-9/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid has a molecular weight of 317.37 g/mol, XLogP of -0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[(1-propyltetrazol-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 60840243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).