propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate

C27H37FNO14P — CID 162767585

IUPACpropan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate
SMILESCC(=O)OC[C@H](F)[C@H]1O[C@@H](OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H37FNO14P/c1-14(2)37-26(34)15(3)29-44(35,42-20-11-9-8-10-12-20)43-27-25(40-19(7)33)24(39-18(6)32)23(38-17(5)31)22(41-27)21(28)13-36-16(4)30/h8-12,14-15,21-25,27H,13H2,1-7H3,(H,29,35)/t15-,21-,22+,23+,24-,25-,27-,44?/m0/s1
InChIKeyCCMCEANIGHWXBU-BIKCUCNXSA-N
MW649.56 g/mol
LogP2.54
Rot. Bonds14

About propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate (PubChem CID 162767585) has the molecular formula C27H37FNO14P and a molecular weight of 649.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate
PubChem CID162767585
Molecular FormulaC27H37FNO14P
Molecular Weight649.56 g/mol
Exact Mass649.19
IUPAC Namepropan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate
SMILESCC(=O)OC[C@H](F)[C@H]1O[C@@H](OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H37FNO14P/c1-14(2)37-26(34)15(3)29-44(35,42-20-11-9-8-10-12-20)43-27-25(40-19(7)33)24(39-18(6)32)23(38-17(5)31)22(41-27)21(28)13-36-16(4)30/h8-12,14-15,21-25,27H,13H2,1-7H3,(H,29,35)/t15-,21-,22+,23+,24-,25-,27-,44?/m0/s1
InChIKeyCCMCEANIGHWXBU-BIKCUCNXSA-N
XLogP2.54
TPSA188.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
CID 164809873
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380623
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157417247
[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 164809893
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
CID 24806964
propan-2-yl (2S)-2-[[[4-[methoxy(oxido)amino]phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 163846181

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate (CID 162767585) is propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate is CC(=O)OC[C@H](F)[C@H]1O[C@@H](OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate?
The InChIKey is CCMCEANIGHWXBU-BIKCUCNXSA-N. The full InChI is InChI=1S/C27H37FNO14P/c1-14(2)37-26(34)15(3)29-44(35,42-20-11-9-8-10-12-20)43-27-25(40-19(7)33)24(39-18(6)32)23(38-17(5)31)22(41-27)21(28)13-36-16(4)30/h8-12,14-15,21-25,27H,13H2,1-7H3,(H,29,35)/t15-,21-,22+,23+,24-,25-,27-,44?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate has a molecular weight of 649.56 g/mol, XLogP of 2.54, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[phenoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162767585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).