(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C17H24N6O3 — CID 118506636

IUPAC(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(C(=O)NCCN)cc1)c1nn[nH]n1
InChIInChI=1S/C17H24N6O3/c1-2-3-13(17(25)26)14(15-20-22-23-21-15)10-11-4-6-12(7-5-11)16(24)19-9-8-18/h4-7,13-14H,2-3,8-10,18H2,1H3,(H,19,24)(H,25,26)(H,20,21,22,23)/t13?,14-/m0/s1
InChIKeyLXJOYXSHGXBGMT-KZUDCZAMSA-N
MW360.42 g/mol
LogP0.72
Rot. Bonds10

About (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506636) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506636
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(C(=O)NCCN)cc1)c1nn[nH]n1
InChIInChI=1S/C17H24N6O3/c1-2-3-13(17(25)26)14(15-20-22-23-21-15)10-11-4-6-12(7-5-11)16(24)19-9-8-18/h4-7,13-14H,2-3,8-10,18H2,1H3,(H,19,24)(H,25,26)(H,20,21,22,23)/t13?,14-/m0/s1
InChIKeyLXJOYXSHGXBGMT-KZUDCZAMSA-N
XLogP0.72
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506636) is (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(C(=O)NCCN)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is LXJOYXSHGXBGMT-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-2-3-13(17(25)26)14(15-20-22-23-21-15)10-11-4-6-12(7-5-11)16(24)19-9-8-18/h4-7,13-14H,2-3,8-10,18H2,1H3,(H,19,24)(H,25,26)(H,20,21,22,23)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 360.42 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).