2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid

C11H17N5O3S2 — CID 43353448

IUPAC2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C11H17N5O3S2/c1-20-5-4-8(10(18)19)12-9(17)6-21-11-13-14-15-16(11)7-2-3-7/h7-8H,2-6H2,1H3,(H,12,17)(H,18,19)
InChIKeyHWYVKPGPSHGMFS-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.42
Rot. Bonds9

About 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353448) has the molecular formula C11H17N5O3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43353448
Molecular FormulaC11H17N5O3S2
Molecular Weight331.42 g/mol
Exact Mass331.08
IUPAC Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C11H17N5O3S2/c1-20-5-4-8(10(18)19)12-9(17)6-21-11-13-14-15-16(11)7-2-3-7/h7-8H,2-6H2,1H3,(H,12,17)(H,18,19)
InChIKeyHWYVKPGPSHGMFS-UHFFFAOYSA-N
XLogP0.42
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-Methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24695587
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetate
CID 25647596
(2R)-4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 28183100
(2S)-4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 28183102
(2R)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788976
(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788978
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpropanoate
CID 43074413
4-Amino-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43171435
3-[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172201
4-Methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43210982
4-(methylthio)-2-{[3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}butanoic acid
CID 43210984
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 43241494

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid (CID 43353448) is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HWYVKPGPSHGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S2/c1-20-5-4-8(10(18)19)12-9(17)6-21-11-13-14-15-16(11)7-2-3-7/h7-8H,2-6H2,1H3,(H,12,17)(H,18,19).
What are the key properties of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 331.42 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).