(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

C16H15FN2O5 — CID 125457923

IUPAC(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](C(=O)O)[C@H](O)c1ccc(F)nc1)OCc1ccccc1
InChIInChI=1S/C16H15FN2O5/c17-12-7-6-11(8-18-12)14(20)13(15(21)22)19-16(23)24-9-10-4-2-1-3-5-10/h1-8,13-14,20H,9H2,(H,19,23)(H,21,22)/t13-,14-/m1/s1
InChIKeyMUJJJYOYNGCKFT-ZIAGYGMSSA-N
MW334.30 g/mol
LogP1.63
Rot. Bonds6

About (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 125457923) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID125457923
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](C(=O)O)[C@H](O)c1ccc(F)nc1)OCc1ccccc1
InChIInChI=1S/C16H15FN2O5/c17-12-7-6-11(8-18-12)14(20)13(15(21)22)19-16(23)24-9-10-4-2-1-3-5-10/h1-8,13-14,20H,9H2,(H,19,23)(H,21,22)/t13-,14-/m1/s1
InChIKeyMUJJJYOYNGCKFT-ZIAGYGMSSA-N
XLogP1.63
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S,3R)-3-hydroxy-3-(3-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125456314
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-3-(2,4,6-trichloro-3-pyridinyl)propanoic acid
CID 125457587
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11750488
2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70052608

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (CID 125457923) is (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](C(=O)O)[C@H](O)c1ccc(F)nc1)OCc1ccccc1.
What is the InChIKey of (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is MUJJJYOYNGCKFT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H15FN2O5/c17-12-7-6-11(8-18-12)14(20)13(15(21)22)19-16(23)24-9-10-4-2-1-3-5-10/h1-8,13-14,20H,9H2,(H,19,23)(H,21,22)/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 334.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 125457923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).