(2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C14H22N6O3S — CID 118506303

IUPAC(2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1cnc(NCCO)s1)c1nn[nH]n1
InChIInChI=1S/C14H22N6O3S/c1-8(2)5-11(13(22)23)10(12-17-19-20-18-12)6-9-7-16-14(24-9)15-3-4-21/h7-8,10-11,21H,3-6H2,1-2H3,(H,15,16)(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyKOSSCMKREHVBIG-QWRGUYRKSA-N
MW354.44 g/mol
LogP1.13
Rot. Bonds10

About (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506303) has the molecular formula C14H22N6O3S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506303
Molecular FormulaC14H22N6O3S
Molecular Weight354.44 g/mol
Exact Mass354.15
IUPAC Name(2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1cnc(NCCO)s1)c1nn[nH]n1
InChIInChI=1S/C14H22N6O3S/c1-8(2)5-11(13(22)23)10(12-17-19-20-18-12)6-9-7-16-14(24-9)15-3-4-21/h7-8,10-11,21H,3-6H2,1-2H3,(H,15,16)(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyKOSSCMKREHVBIG-QWRGUYRKSA-N
XLogP1.13
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506303) is (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1cnc(NCCO)s1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is KOSSCMKREHVBIG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H22N6O3S/c1-8(2)5-11(13(22)23)10(12-17-19-20-18-12)6-9-7-16-14(24-9)15-3-4-21/h7-8,10-11,21H,3-6H2,1-2H3,(H,15,16)(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 354.44 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).