(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid

C13H18N2O5 — CID 124654287

IUPAC(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1ccccn1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(19)15-9(11(17)18)10(16)8-6-4-5-7-14-8/h4-7,9-10,16H,1-3H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyJMYXNRDGPTYQBP-UWVGGRQHSA-N
MW282.30 g/mol
LogP1.09
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid

(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid (PubChem CID 124654287) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
PubChem CID124654287
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1ccccn1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(19)15-9(11(17)18)10(16)8-6-4-5-7-14-8/h4-7,9-10,16H,1-3H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyJMYXNRDGPTYQBP-UWVGGRQHSA-N
XLogP1.09
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-3-(6-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458291
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 125458568
tert-butyl N-[(2R,3S)-1-amino-1-oxo-3-pyridin-2-ylbutan-2-yl]carbamate
CID 129192624
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 10951350
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864494
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864496
(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 125457933
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid (CID 124654287) is (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1ccccn1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid?
The InChIKey is JMYXNRDGPTYQBP-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(19)15-9(11(17)18)10(16)8-6-4-5-7-14-8/h4-7,9-10,16H,1-3H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid?
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 124654287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).