(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid

C24H39N4O9P — CID 90820712

IUPAC(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid
SMILESCOC(=O)C(OP(=O)(O)C(N)C(C)C)c1cccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H39N4O9P/c1-14(2)18(25)38(32,33)37-17(19(29)34-9)15-11-10-12-16(13-15)28(22(31)36-24(6,7)8)20(26)27-21(30)35-23(3,4)5/h10-14,17-18H,25H2,1-9H3,(H,32,33)(H2,26,27,30)
InChIKeySLORTKRGRHCKMM-UHFFFAOYSA-N
MW558.57 g/mol
LogP4.03
Rot. Bonds7

About (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid

(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid (PubChem CID 90820712) has the molecular formula C24H39N4O9P and a molecular weight of 558.57 g/mol. Its IUPAC name is (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid.

Molecular Properties

Compound Name(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid
PubChem CID90820712
Molecular FormulaC24H39N4O9P
Molecular Weight558.57 g/mol
Exact Mass558.25
IUPAC Name(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid
SMILESCOC(=O)C(OP(=O)(O)C(N)C(C)C)c1cccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H39N4O9P/c1-14(2)18(25)38(32,33)37-17(19(29)34-9)15-11-10-12-16(13-15)28(22(31)36-24(6,7)8)20(26)27-21(30)35-23(3,4)5/h10-14,17-18H,25H2,1-9H3,(H,32,33)(H2,26,27,30)
InChIKeySLORTKRGRHCKMM-UHFFFAOYSA-N
XLogP4.03
TPSA193.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?
The IUPAC name of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid (CID 90820712) is (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid.
What is the SMILES notation for (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?
The canonical SMILES for (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid is COC(=O)C(OP(=O)(O)C(N)C(C)C)c1cccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1.
What is the InChIKey of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?
The InChIKey is SLORTKRGRHCKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N4O9P/c1-14(2)18(25)38(32,33)37-17(19(29)34-9)15-11-10-12-16(13-15)28(22(31)36-24(6,7)8)20(26)27-21(30)35-23(3,4)5/h10-14,17-18H,25H2,1-9H3,(H,32,33)(H2,26,27,30).
What are the key properties of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?
(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid has a molecular weight of 558.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid is sourced from PubChem (CID 90820712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).