propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate

C27H30ClF2N2O9PS — CID 160533716

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(Cl)C(=O)CC2=O)[C@H](O)[C@H]1O)Oc1ccc2ccccc2c1
InChIInChI=1S/C27H30ClF2N2O9PS/c1-14(2)39-25(37)15(3)31-42(43,41-18-9-8-16-6-4-5-7-17(16)10-18)38-13-27(26(29)30)23(36)22(35)24(40-27)32-12-19(28)20(33)11-21(32)34/h4-10,12,14-15,22-24,26,35-36H,11,13H2,1-3H3,(H,31,43)/t15-,22+,23+,24+,27+,42?/m0/s1
InChIKeyQVWPDQUHQILLQI-PXCNBSJRSA-N
MW663.03 g/mol
LogP3.35
Rot. Bonds11

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (PubChem CID 160533716) has the molecular formula C27H30ClF2N2O9PS and a molecular weight of 663.03 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
PubChem CID160533716
Molecular FormulaC27H30ClF2N2O9PS
Molecular Weight663.03 g/mol
Exact Mass662.11
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(Cl)C(=O)CC2=O)[C@H](O)[C@H]1O)Oc1ccc2ccccc2c1
InChIInChI=1S/C27H30ClF2N2O9PS/c1-14(2)39-25(37)15(3)31-42(43,41-18-9-8-16-6-4-5-7-17(16)10-18)38-13-27(26(29)30)23(36)22(35)24(40-27)32-12-19(28)20(33)11-21(32)34/h4-10,12,14-15,22-24,26,35-36H,11,13H2,1-3H3,(H,31,43)/t15-,22+,23+,24+,27+,42?/m0/s1
InChIKeyQVWPDQUHQILLQI-PXCNBSJRSA-N
XLogP3.35
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.03
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 159709492
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 149233353
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 149241253
propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 118302120
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 118302387
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 118302537
propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 137162023
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 136987320
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158946097
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 157481294
propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 118302315
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 118300128

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (CID 160533716) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(Cl)C(=O)CC2=O)[C@H](O)[C@H]1O)Oc1ccc2ccccc2c1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate?
The InChIKey is QVWPDQUHQILLQI-PXCNBSJRSA-N. The full InChI is InChI=1S/C27H30ClF2N2O9PS/c1-14(2)39-25(37)15(3)31-42(43,41-18-9-8-16-6-4-5-7-17(16)10-18)38-13-27(26(29)30)23(36)22(35)24(40-27)32-12-19(28)20(33)11-21(32)34/h4-10,12,14-15,22-24,26,35-36H,11,13H2,1-3H3,(H,31,43)/t15-,22+,23+,24+,27+,42?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 663.03 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 160533716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).