(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C20H31N7O3 — CID 144957726

IUPAC(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)C(Cc1ccc(NCC2CNCCC2O)nc1)c1nn[nH]n1
InChIInChI=1S/C20H31N7O3/c1-12(2)7-16(20(29)30)15(19-24-26-27-25-19)8-13-3-4-18(22-9-13)23-11-14-10-21-6-5-17(14)28/h3-4,9,12,14-17,21,28H,5-8,10-11H2,1-2H3,(H,22,23)(H,29,30)(H,24,25,26,27)/t14?,15?,16-,17?/m0/s1
InChIKeyYOYXSTOYURBGEN-PYCMUAIMSA-N
MW417.51 g/mol
LogP1.05
Rot. Bonds10

About (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 144957726) has the molecular formula C20H31N7O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID144957726
Molecular FormulaC20H31N7O3
Molecular Weight417.51 g/mol
Exact Mass417.25
IUPAC Name(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)C(Cc1ccc(NCC2CNCCC2O)nc1)c1nn[nH]n1
InChIInChI=1S/C20H31N7O3/c1-12(2)7-16(20(29)30)15(19-24-26-27-25-19)8-13-3-4-18(22-9-13)23-11-14-10-21-6-5-17(14)28/h3-4,9,12,14-17,21,28H,5-8,10-11H2,1-2H3,(H,22,23)(H,29,30)(H,24,25,26,27)/t14?,15?,16-,17?/m0/s1
InChIKeyYOYXSTOYURBGEN-PYCMUAIMSA-N
XLogP1.05
TPSA148.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123875299
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499984
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid
CID 171931314
2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123642553
ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957731
(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506035
(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957729
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
(3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
CID 129264762
4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 123835396
6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123844029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 144957726) is (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)C(Cc1ccc(NCC2CNCCC2O)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is YOYXSTOYURBGEN-PYCMUAIMSA-N. The full InChI is InChI=1S/C20H31N7O3/c1-12(2)7-16(20(29)30)15(19-24-26-27-25-19)8-13-3-4-18(22-9-13)23-11-14-10-21-6-5-17(14)28/h3-4,9,12,14-17,21,28H,5-8,10-11H2,1-2H3,(H,22,23)(H,29,30)(H,24,25,26,27)/t14?,15?,16-,17?/m0/s1.
What are the key properties of (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 417.51 g/mol, XLogP of 1.05, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 144957726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).