[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium

C20H31FN5O3+ — CID 144957501

IUPAC[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C[NH2+]CCC(C)O)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H30FN5O3/c1-12(2)8-17(20(28)29)16(19-23-25-26-24-19)9-14-4-5-15(18(21)10-14)11-22-7-6-13(3)27/h4-5,10,12-13,16-17,22,27H,6-9,11H2,1-3H3,(H,28,29)(H,23,24,25,26)/p+1/t13?,16-,17-/m0/s1
InChIKeyXMIYFHPJXSFALP-LMARGRMVSA-O
MW408.50 g/mol
LogP1.25
Rot. Bonds12

About [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium

[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium (PubChem CID 144957501) has the molecular formula C20H31FN5O3+ and a molecular weight of 408.50 g/mol. Its IUPAC name is [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium.

Molecular Properties

Compound Name[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium
PubChem CID144957501
Molecular FormulaC20H31FN5O3+
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C[NH2+]CCC(C)O)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H30FN5O3/c1-12(2)8-17(20(28)29)16(19-23-25-26-24-19)9-14-4-5-15(18(21)10-14)11-22-7-6-13(3)27/h4-5,10,12-13,16-17,22,27H,6-9,11H2,1-3H3,(H,28,29)(H,23,24,25,26)/p+1/t13?,16-,17-/m0/s1
InChIKeyXMIYFHPJXSFALP-LMARGRMVSA-O
XLogP1.25
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 163657965
(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506408
(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
CID 129240213
2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123875299
(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129273544
2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123642553
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506599
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957731

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium?
The IUPAC name of [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium (CID 144957501) is [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium.
What is the SMILES notation for [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium?
The canonical SMILES for [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C[NH2+]CCC(C)O)c(F)c1)c1nn[nH]n1.
What is the InChIKey of [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium?
The InChIKey is XMIYFHPJXSFALP-LMARGRMVSA-O. The full InChI is InChI=1S/C20H30FN5O3/c1-12(2)8-17(20(28)29)16(19-23-25-26-24-19)9-14-4-5-15(18(21)10-14)11-22-7-6-13(3)27/h4-5,10,12-13,16-17,22,27H,6-9,11H2,1-3H3,(H,28,29)(H,23,24,25,26)/p+1/t13?,16-,17-/m0/s1.
What are the key properties of [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium?
[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium has a molecular weight of 408.50 g/mol, XLogP of 1.25, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium is sourced from PubChem (CID 144957501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).