4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid

C12H21N5O2S — CID 64709347

IUPAC4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H21N5O2S/c1-4-13-12(3,10(18)19)7-8(2)20-11-14-15-16-17(11)9-5-6-9/h8-9,13H,4-7H2,1-3H3,(H,18,19)
InChIKeyXINKPTSHFOSYNW-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.33
Rot. Bonds8

About 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 64709347) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
PubChem CID64709347
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H21N5O2S/c1-4-13-12(3,10(18)19)7-8(2)20-11-14-15-16-17(11)9-5-6-9/h8-9,13H,4-7H2,1-3H3,(H,18,19)
InChIKeyXINKPTSHFOSYNW-UHFFFAOYSA-N
XLogP1.33
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61145200
2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid
CID 64710646
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630021
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145690
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methylpentan-3-amine
CID 64647783
3-(1-cyclopropyltetrazol-5-yl)sulfanylbutanenitrile
CID 60914500
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-hydroxy-2-methylbutan-2-yl)acetamide
CID 115884717
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239
4-(4-cyclopropylpiperazin-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711857
1-cyclopropyl-5-[(2S)-4-phenylbutan-2-yl]sulfanyltetrazole
CID 97313120
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
3-(1-cyclopentyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629924

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid (CID 64709347) is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CC(C)Sc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is XINKPTSHFOSYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-4-13-12(3,10(18)19)7-8(2)20-11-14-15-16-17(11)9-5-6-9/h8-9,13H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid?
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64709347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).