propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H35N2O8P — CID 177365013

IUPACpropan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](c2c[nH]c3ccccc23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C28H35N2O8P/c1-17(2)34-27(31)18(3)30-39(32,38-19-11-7-6-8-12-19)33-16-23-25-26(37-28(4,5)36-25)24(35-23)21-15-29-22-14-10-9-13-20(21)22/h6-15,17-18,23-26,29H,16H2,1-5H3,(H,30,32)/t18-,23-,24+,25-,26+,39-/m1/s1
InChIKeyNXXXCDGTNJFUGR-NKQLIRLJSA-N
MW558.57 g/mol
LogP5.26
Rot. Bonds10

About propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177365013) has the molecular formula C28H35N2O8P and a molecular weight of 558.57 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID177365013
Molecular FormulaC28H35N2O8P
Molecular Weight558.57 g/mol
Exact Mass558.21
IUPAC Namepropan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](c2c[nH]c3ccccc23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C28H35N2O8P/c1-17(2)34-27(31)18(3)30-39(32,38-19-11-7-6-8-12-19)33-16-23-25-26(37-28(4,5)36-25)24(35-23)21-15-29-22-14-10-9-13-20(21)22/h6-15,17-18,23-26,29H,16H2,1-5H3,(H,30,32)/t18-,23-,24+,25-,26+,39-/m1/s1
InChIKeyNXXXCDGTNJFUGR-NKQLIRLJSA-N
XLogP5.26
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177365013) is propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](c2c[nH]c3ccccc23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NXXXCDGTNJFUGR-NKQLIRLJSA-N. The full InChI is InChI=1S/C28H35N2O8P/c1-17(2)34-27(31)18(3)30-39(32,38-19-11-7-6-8-12-19)33-16-23-25-26(37-28(4,5)36-25)24(35-23)21-15-29-22-14-10-9-13-20(21)22/h6-15,17-18,23-26,29H,16H2,1-5H3,(H,30,32)/t18-,23-,24+,25-,26+,39-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 558.57 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(3aS,4S,6R,6aR)-4-(1H-indol-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177365013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).