(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C18H26N5O3+ — CID 140792424

IUPAC(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(C2(O)CC[NH2+]C2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H25N5O3/c1-2-3-14(17(24)25)15(16-20-22-23-21-16)10-12-4-6-13(7-5-12)18(26)8-9-19-11-18/h4-7,14-15,19,26H,2-3,8-11H2,1H3,(H,24,25)(H,20,21,22,23)/p+1/t14?,15-,18?/m0/s1
InChIKeyZHPGZYXUYPMOAW-CSLYMUCUSA-O
MW360.44 g/mol
LogP0.18
Rot. Bonds8

About (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 140792424) has the molecular formula C18H26N5O3+ and a molecular weight of 360.44 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID140792424
Molecular FormulaC18H26N5O3+
Molecular Weight360.44 g/mol
Exact Mass360.20
IUPAC Name(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(C2(O)CC[NH2+]C2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H25N5O3/c1-2-3-14(17(24)25)15(16-20-22-23-21-16)10-12-4-6-13(7-5-12)18(26)8-9-19-11-18/h4-7,14-15,19,26H,2-3,8-11H2,1H3,(H,24,25)(H,20,21,22,23)/p+1/t14?,15-,18?/m0/s1
InChIKeyZHPGZYXUYPMOAW-CSLYMUCUSA-O
XLogP0.18
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 140792424) is (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(C2(O)CC[NH2+]C2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is ZHPGZYXUYPMOAW-CSLYMUCUSA-O. The full InChI is InChI=1S/C18H25N5O3/c1-2-3-14(17(24)25)15(16-20-22-23-21-16)10-12-4-6-13(7-5-12)18(26)8-9-19-11-18/h4-7,14-15,19,26H,2-3,8-11H2,1H3,(H,24,25)(H,20,21,22,23)/p+1/t14?,15-,18?/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 360.44 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-1-ium-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 140792424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).