[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

About [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 135199469) has the molecular formula C25H29FN2O7 and a molecular weight of 488.51 g/mol. Its IUPAC name is [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name	[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID	135199469
Molecular Formula	C25H29FN2O7
Molecular Weight	488.51 g/mol
Exact Mass	488.20
IUPAC Name	[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILES	COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)C2CC2)c1OCOC(C)=O
InChI	InChI=1S/C25H29FN2O7/c1-14(25(31)35-15(2)21(17-5-6-17)18-7-9-19(26)10-8-18)28-24(30)22-23(34-13-33-16(3)29)20(32-4)11-12-27-22/h7-12,14-15,17,21H,5-6,13H2,1-4H3,(H,28,30)/t14-,15-,21?/m0/s1
InChIKey	QVGVCYGYRCVNJX-CJUKTHODSA-N
XLogP	3.37
TPSA	113.05 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 135199469) is [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)C2CC2)c1OCOC(C)=O.

What is the InChIKey of [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is QVGVCYGYRCVNJX-CJUKTHODSA-N. The full InChI is InChI=1S/C25H29FN2O7/c1-14(25(31)35-15(2)21(17-5-6-17)18-7-9-19(26)10-8-18)28-24(30)22-23(34-13-33-16(3)29)20(32-4)11-12-27-22/h7-12,14-15,17,21H,5-6,13H2,1-4H3,(H,28,30)/t14-,15-,21?/m0/s1.

What are the key properties of [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 488.51 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 135199469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).