3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid

C22H30N2O5 — CID 146556982

IUPAC3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)CC(N)C(O)(Cc1cc(OCCOCc2ccccc2)ccn1)C(=O)O
InChIInChI=1S/C22H30N2O5/c1-16(2)12-20(23)22(27,21(25)26)14-18-13-19(8-9-24-18)29-11-10-28-15-17-6-4-3-5-7-17/h3-9,13,16,20,27H,10-12,14-15,23H2,1-2H3,(H,25,26)
InChIKeyQLJREGWFANHMQE-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.41
Rot. Bonds12

About 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid

3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid (PubChem CID 146556982) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid.

Molecular Properties

Compound Name3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid
PubChem CID146556982
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid
SMILESCC(C)CC(N)C(O)(Cc1cc(OCCOCc2ccccc2)ccn1)C(=O)O
InChIInChI=1S/C22H30N2O5/c1-16(2)12-20(23)22(27,21(25)26)14-18-13-19(8-9-24-18)29-11-10-28-15-17-6-4-3-5-7-17/h3-9,13,16,20,27H,10-12,14-15,23H2,1-2H3,(H,25,26)
InChIKeyQLJREGWFANHMQE-UHFFFAOYSA-N
XLogP2.41
TPSA114.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid
CID 118549761
(2R,3S)-3-amino-2-hydroxy-2-[[4-(3-methoxyphenoxy)-2-pyridinyl]methyl]-5-methylhexanoic acid
CID 118549754
(2S,3S)-3-amino-2-hydroxy-5-methyl-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]hexanoic acid
CID 126737044
(2R,3S)-3-amino-2-hydroxy-2-[[4-[2-(2-methoxyphenyl)ethyl]-2-pyridinyl]methyl]-5-methylhexanoic acid
CID 131983922
(3S)-3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid
CID 175043054
3-amino-2-hydroxy-5-methyl-2-[(4-pentyl-2-pyridinyl)methyl]hexanoic acid
CID 175043052
(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
CID 130185014
2-ethyl-4-phenylmethoxypyridine
CID 130153338
[2-(phenylmethoxymethyl)-4-pyridinyl] hydrogen carbonate
CID 67866400
2-oxo-3-(4-phenylmethoxy-2-pyridinyl)propanoic acid
CID 91387791
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid?
The IUPAC name of 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid (CID 146556982) is 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid.
What is the SMILES notation for 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid?
The canonical SMILES for 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid is CC(C)CC(N)C(O)(Cc1cc(OCCOCc2ccccc2)ccn1)C(=O)O.
What is the InChIKey of 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid?
The InChIKey is QLJREGWFANHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-16(2)12-20(23)22(27,21(25)26)14-18-13-19(8-9-24-18)29-11-10-28-15-17-6-4-3-5-7-17/h3-9,13,16,20,27H,10-12,14-15,23H2,1-2H3,(H,25,26).
What are the key properties of 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid?
3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid has a molecular weight of 402.49 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-5-methyl-2-[[4-(2-phenylmethoxyethoxy)-2-pyridinyl]methyl]hexanoic acid is sourced from PubChem (CID 146556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).