(2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid

C20H25N2O6+ — CID 155804405

IUPAC(2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCCC[n+]1ccc(CO)c(O)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1
InChIKeyMCKINXUETXTBTK-KRWDZBQOSA-O
MW389.43 g/mol
LogP1.72
Rot. Bonds10

About (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 155804405) has the molecular formula C20H25N2O6+ and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID155804405
Molecular FormulaC20H25N2O6+
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name(2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCCC[n+]1ccc(CO)c(O)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1
InChIKeyMCKINXUETXTBTK-KRWDZBQOSA-O
XLogP1.72
TPSA119.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 155804405) is (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid is O=C(N[C@@H](CCCC[n+]1ccc(CO)c(O)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is MCKINXUETXTBTK-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1.
What are the key properties of (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 389.43 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 155804405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).