benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate

C96H143ClN6O26P6 — CID 162243620

IUPACbenzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc2c(c1)OCO2)C(C)C.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1cccc(Cl)c1)C(C)C.CC(C)P(=O)(N[C@@H](C)C(=O)OC1CCCC1)Oc1ccccc1.CC(C)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1.CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(C)C.CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(C)C
InChIInChI=1S/C19H24NO4P.C17H26NO4P.C16H24NO6P.C15H23ClNO4P.C15H24NO4P.C14H22NO4P/c1-15(2)25(22,24-18-12-8-5-9-13-18)20-16(3)19(21)23-14-17-10-6-4-7-11-17;1-13(2)23(20,22-16-11-5-4-6-12-16)18-14(3)17(19)21-15-9-7-8-10-15;1-10(2)22-16(18)12(5)17-24(19,11(3)4)23-13-6-7-14-15(8-13)21-9-20-14;1-10(2)20-15(18)12(5)17-22(19,11(3)4)21-14-8-6-7-13(16)9-14;1-5-11-19-15(17)13(4)16-21(18,12(2)3)20-14-9-7-6-8-10-14;1-5-18-14(16)12(4)15-20(17,11(2)3)19-13-9-7-6-8-10-13/h4-13,15-16H,14H2,1-3H3,(H,20,22);4-6,11-15H,7-10H2,1-3H3,(H,18,20);6-8,10-12H,9H2,1-5H3,(H,17,19);6-12H,1-5H3,(H,17,19);6-10,12-13H,5,11H2,1-4H3,(H,16,18);6-12H,5H2,1-4H3,(H,15,17)/t16-,25?;14-,23?;12-,24?;12-,22?;13-,21?;12-,20?/m000000/s1
InChIKeyZXANOUDINQBSDQ-WHOADCPYSA-N
MW2018.51 g/mol
LogP22.90
Rot. Bonds44

About benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate

benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate (PubChem CID 162243620) has the molecular formula C96H143ClN6O26P6 and a molecular weight of 2018.51 g/mol. Its IUPAC name is benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
PubChem CID162243620
Molecular FormulaC96H143ClN6O26P6
Molecular Weight2018.51 g/mol
Exact Mass2016.82
IUPAC Namebenzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc2c(c1)OCO2)C(C)C.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1cccc(Cl)c1)C(C)C.CC(C)P(=O)(N[C@@H](C)C(=O)OC1CCCC1)Oc1ccccc1.CC(C)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1.CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(C)C.CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(C)C
InChIInChI=1S/C19H24NO4P.C17H26NO4P.C16H24NO6P.C15H23ClNO4P.C15H24NO4P.C14H22NO4P/c1-15(2)25(22,24-18-12-8-5-9-13-18)20-16(3)19(21)23-14-17-10-6-4-7-11-17;1-13(2)23(20,22-16-11-5-4-6-12-16)18-14(3)17(19)21-15-9-7-8-10-15;1-10(2)22-16(18)12(5)17-24(19,11(3)4)23-13-6-7-14-15(8-13)21-9-20-14;1-10(2)20-15(18)12(5)17-22(19,11(3)4)21-14-8-6-7-13(16)9-14;1-5-11-19-15(17)13(4)16-21(18,12(2)3)20-14-9-7-6-8-10-14;1-5-18-14(16)12(4)15-20(17,11(2)3)19-13-9-7-6-8-10-13/h4-13,15-16H,14H2,1-3H3,(H,20,22);4-6,11-15H,7-10H2,1-3H3,(H,18,20);6-8,10-12H,9H2,1-5H3,(H,17,19);6-12H,1-5H3,(H,17,19);6-10,12-13H,5,11H2,1-4H3,(H,16,18);6-12H,5H2,1-4H3,(H,15,17)/t16-,25?;14-,23?;12-,24?;12-,22?;13-,21?;12-,20?/m000000/s1
InChIKeyZXANOUDINQBSDQ-WHOADCPYSA-N
XLogP22.90
TPSA406.24 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds44
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.51
LogP ≤ 522.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate (CID 162243620) is benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc2c(c1)OCO2)C(C)C.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1cccc(Cl)c1)C(C)C.CC(C)P(=O)(N[C@@H](C)C(=O)OC1CCCC1)Oc1ccccc1.CC(C)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1.CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(C)C.CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The InChIKey is ZXANOUDINQBSDQ-WHOADCPYSA-N. The full InChI is InChI=1S/C19H24NO4P.C17H26NO4P.C16H24NO6P.C15H23ClNO4P.C15H24NO4P.C14H22NO4P/c1-15(2)25(22,24-18-12-8-5-9-13-18)20-16(3)19(21)23-14-17-10-6-4-7-11-17;1-13(2)23(20,22-16-11-5-4-6-12-16)18-14(3)17(19)21-15-9-7-8-10-15;1-10(2)22-16(18)12(5)17-24(19,11(3)4)23-13-6-7-14-15(8-13)21-9-20-14;1-10(2)20-15(18)12(5)17-22(19,11(3)4)21-14-8-6-7-13(16)9-14;1-5-11-19-15(17)13(4)16-21(18,12(2)3)20-14-9-7-6-8-10-14;1-5-18-14(16)12(4)15-20(17,11(2)3)19-13-9-7-6-8-10-13/h4-13,15-16H,14H2,1-3H3,(H,20,22);4-6,11-15H,7-10H2,1-3H3,(H,18,20);6-8,10-12H,9H2,1-5H3,(H,17,19);6-12H,1-5H3,(H,17,19);6-10,12-13H,5,11H2,1-4H3,(H,16,18);6-12H,5H2,1-4H3,(H,15,17)/t16-,25?;14-,23?;12-,24?;12-,22?;13-,21?;12-,20?/m000000/s1.
What are the key properties of benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate has a molecular weight of 2018.51 g/mol, XLogP of 22.90, 44 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;cyclopentyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[1,3-benzodioxol-5-yloxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(3-chlorophenoxy)-propan-2-ylphosphoryl]amino]propanoate;propyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate is sourced from PubChem (CID 162243620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).