(2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

C18H20N2O5 — CID 18654671

IUPAC(2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@](CCc1ccc(O)cn1)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(16(22)23,10-9-14-7-8-15(21)11-19-14)20-17(24)25-12-13-5-3-2-4-6-13/h2-8,11,21H,9-10,12H2,1H3,(H,20,24)(H,22,23)/t18-/m0/s1
InChIKeyKTHYSRBASQNCAR-SFHVURJKSA-N
MW344.37 g/mol
LogP2.49
Rot. Bonds7

About (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 18654671) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID18654671
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@](CCc1ccc(O)cn1)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(16(22)23,10-9-14-7-8-15(21)11-19-14)20-17(24)25-12-13-5-3-2-4-6-13/h2-8,11,21H,9-10,12H2,1H3,(H,20,24)(H,22,23)/t18-/m0/s1
InChIKeyKTHYSRBASQNCAR-SFHVURJKSA-N
XLogP2.49
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(5-hydroxypyridine-2-yl)ethyl]-2-(4-isopropylphenyl)acetamide
CID 24765483
Nikkomycin D
CID 329321
Phospho-5'-pyridoxyl tyrosine
CID 444261
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid
CID 90668497
(3-Hydroxy-2-pyridinyl)methyl 2,2-diphenylpropanoate
CID 11034977
4'-Hydroxy-2'-pyridinyl homothreonine
CID 101606496
N-(tert-Butoxycarbonyl)-3-(5-hydroxy-2-pyridinyl)alanine
CID 385337
3-(5-(Benzyloxy)-2-pyridinyl)-N-(tert-butoxycarbonyl)alanine
CID 385340
2-(Diethylamino)ethyl 4-({[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}amino)benzoate--hydrogen chloride (1/2)
CID 138401933
Methyl 3-(3-hydroxypyridin-2-yl)benzoate hydrochloride
CID 155973106
(2S)-6-[3-hydroxy-4-(hydroxymethyl)pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 155804405
(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid
CID 178183906

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (CID 18654671) is (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is C[C@@](CCc1ccc(O)cn1)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is KTHYSRBASQNCAR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(16(22)23,10-9-14-7-8-15(21)11-19-14)20-17(24)25-12-13-5-3-2-4-6-13/h2-8,11,21H,9-10,12H2,1H3,(H,20,24)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-hydroxy-2-pyridinyl)-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 18654671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).