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

C11H16N6O2S — CID 129240279

IUPAC(2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N)s1)c1nn[nH]n1
InChIInChI=1S/C11H16N6O2S/c1-2-3-7(10(18)19)8(9-14-16-17-15-9)4-6-5-13-11(12)20-6/h5,7-8H,2-4H2,1H3,(H2,12,13)(H,18,19)(H,14,15,16,17)/t7-,8-/m0/s1
InChIKeyXBVVCCLWJFJWQD-YUMQZZPRSA-N
MW296.36 g/mol
LogP1.07
Rot. Bonds7

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

(2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 129240279) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID129240279
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Name(2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N)s1)c1nn[nH]n1
InChIInChI=1S/C11H16N6O2S/c1-2-3-7(10(18)19)8(9-14-16-17-15-9)4-6-5-13-11(12)20-6/h5,7-8H,2-4H2,1H3,(H2,12,13)(H,18,19)(H,14,15,16,17)/t7-,8-/m0/s1
InChIKeyXBVVCCLWJFJWQD-YUMQZZPRSA-N
XLogP1.07
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.07
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-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 129240279) is (2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnc(N)s1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is XBVVCCLWJFJWQD-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-2-3-7(10(18)19)8(9-14-16-17-15-9)4-6-5-13-11(12)20-6/h5,7-8H,2-4H2,1H3,(H2,12,13)(H,18,19)(H,14,15,16,17)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 296.36 g/mol, XLogP of 1.07, 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-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 129240279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).