4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid

C11H17N5O3S — CID 43360075

IUPAC4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C11H17N5O3S/c1-15(6-2-3-10(18)19)9(17)7-20-11-12-13-14-16(11)8-4-5-8/h8H,2-7H2,1H3,(H,18,19)
InChIKeyCZLDODKXWLOOLJ-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.42
Rot. Bonds8

About 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid

4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid (PubChem CID 43360075) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid
PubChem CID43360075
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C11H17N5O3S/c1-15(6-2-3-10(18)19)9(17)7-20-11-12-13-14-16(11)8-4-5-8/h8H,2-7H2,1H3,(H,18,19)
InChIKeyCZLDODKXWLOOLJ-UHFFFAOYSA-N
XLogP0.42
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(1-Carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid
CID 139740830
4-(1-Cyclopropyltetrazol-5-yl)sulfanylbutanoic acid
CID 20113534
4-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43172446
2-(1-Cyclopropyltetrazol-5-yl)sulfanylbutanoic acid
CID 43235096
1-[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 43241495
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]acetic acid
CID 43241521
4-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoic acid
CID 43242213
4-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid
CID 43360076
3-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoic acid
CID 43360896
3-(1-Cyclopropyltetrazol-5-yl)sulfanylbutanoic acid
CID 43536328
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 47120958
Ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate
CID 51244980

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid (CID 43360075) is 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid?
The InChIKey is CZLDODKXWLOOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-15(6-2-3-10(18)19)9(17)7-20-11-12-13-14-16(11)8-4-5-8/h8H,2-7H2,1H3,(H,18,19).
What are the key properties of 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid?
4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid has a molecular weight of 299.36 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43360075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).