2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate

C21H31N3O11P- — CID 86616691

IUPAC2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)OCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)[O-])OCOC(=O)OC(C)C
InChIInChI=1S/C21H32N3O11P/c1-14(2)34-20(27)30-12-32-36(29,33-13-31-21(28)35-15(3)4)23-19(22)24(5)17(18(25)26)11-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3,(H,25,26)(H2,22,23,29)/p-1
InChIKeyXHFPKOTUMBGMBN-UHFFFAOYSA-M
MW532.46 g/mol
LogP1.77
Rot. Bonds13

About 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate

2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate (PubChem CID 86616691) has the molecular formula C21H31N3O11P- and a molecular weight of 532.46 g/mol. Its IUPAC name is 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate
PubChem CID86616691
Molecular FormulaC21H31N3O11P-
Molecular Weight532.46 g/mol
Exact Mass532.17
IUPAC Name2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)OCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)[O-])OCOC(=O)OC(C)C
InChIInChI=1S/C21H32N3O11P/c1-14(2)34-20(27)30-12-32-36(29,33-13-31-21(28)35-15(3)4)23-19(22)24(5)17(18(25)26)11-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3,(H,25,26)(H2,22,23,29)/p-1
InChIKeyXHFPKOTUMBGMBN-UHFFFAOYSA-M
XLogP1.77
TPSA188.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 91171245
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid
CID 175598064
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 90887016
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate (CID 86616691) is 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate is CC(C)OC(=O)OCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)[O-])OCOC(=O)OC(C)C.
What is the InChIKey of 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is XHFPKOTUMBGMBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32N3O11P/c1-14(2)34-20(27)30-12-32-36(29,33-13-31-21(28)35-15(3)4)23-19(22)24(5)17(18(25)26)11-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3,(H,25,26)(H2,22,23,29)/p-1.
What are the key properties of 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate?
2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 532.46 g/mol, XLogP of 1.77, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 86616691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).