(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C15H18N6O2S — CID 118500167

IUPAC(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1cccc2sc(N)nc12)c1nn[nH]n1
InChIInChI=1S/C15H18N6O2S/c1-2-4-9(14(22)23)10(13-18-20-21-19-13)7-8-5-3-6-11-12(8)17-15(16)24-11/h3,5-6,9-10H,2,4,7H2,1H3,(H2,16,17)(H,22,23)(H,18,19,20,21)/t9?,10-/m0/s1
InChIKeyQKAHVIDVWCSHSP-AXDSSHIGSA-N
MW346.42 g/mol
LogP2.22
Rot. Bonds7

About (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118500167) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118500167
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1cccc2sc(N)nc12)c1nn[nH]n1
InChIInChI=1S/C15H18N6O2S/c1-2-4-9(14(22)23)10(13-18-20-21-19-13)7-8-5-3-6-11-12(8)17-15(16)24-11/h3,5-6,9-10H,2,4,7H2,1H3,(H2,16,17)(H,22,23)(H,18,19,20,21)/t9?,10-/m0/s1
InChIKeyQKAHVIDVWCSHSP-AXDSSHIGSA-N
XLogP2.22
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118500167) is (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1cccc2sc(N)nc12)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is QKAHVIDVWCSHSP-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-2-4-9(14(22)23)10(13-18-20-21-19-13)7-8-5-3-6-11-12(8)17-15(16)24-11/h3,5-6,9-10H,2,4,7H2,1H3,(H2,16,17)(H,22,23)(H,18,19,20,21)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 346.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118500167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).