(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid

C11H21N5O2S — CID 106443345

IUPAC(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCCCCn1nnnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C11H21N5O2S/c1-4-5-6-16-8(13-14-15-16)7-19-11(2,3)9(12)10(17)18/h9H,4-7,12H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyGLOVGTZKNKGQDA-VIFPVBQESA-N
MW287.39 g/mol
LogP0.90
Rot. Bonds8

About (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443345) has the molecular formula C11H21N5O2S and a molecular weight of 287.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443345
Molecular FormulaC11H21N5O2S
Molecular Weight287.39 g/mol
Exact Mass287.14
IUPAC Name(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCCCCn1nnnc1CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C11H21N5O2S/c1-4-5-6-16-8(13-14-15-16)7-19-11(2,3)9(12)10(17)18/h9H,4-7,12H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyGLOVGTZKNKGQDA-VIFPVBQESA-N
XLogP0.90
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid (CID 106443345) is (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid is CCCCn1nnnc1CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is GLOVGTZKNKGQDA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21N5O2S/c1-4-5-6-16-8(13-14-15-16)7-19-11(2,3)9(12)10(17)18/h9H,4-7,12H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 287.39 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).