3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid

C10H22N5O7PS — CID 20579642

IUPAC3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid
SMILESNC(N)=NCCOCCOCC(=O)NCC(NS(=O)(=O)P)C(=O)O
InChIInChI=1S/C10H22N5O7PS/c11-10(12)13-1-2-21-3-4-22-6-8(16)14-5-7(9(17)18)15-24(19,20)23/h7,15H,1-6,23H2,(H,14,16)(H,17,18)(H4,11,12,13)
InChIKeyFRSDWLIDPDUWMO-UHFFFAOYSA-N
MW387.36 g/mol
LogP-3.43
Rot. Bonds13

About 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid

3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid (PubChem CID 20579642) has the molecular formula C10H22N5O7PS and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid
PubChem CID20579642
Molecular FormulaC10H22N5O7PS
Molecular Weight387.36 g/mol
Exact Mass387.10
IUPAC Name3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid
SMILESNC(N)=NCCOCCOCC(=O)NCC(NS(=O)(=O)P)C(=O)O
InChIInChI=1S/C10H22N5O7PS/c11-10(12)13-1-2-21-3-4-22-6-8(16)14-5-7(9(17)18)15-24(19,20)23/h7,15H,1-6,23H2,(H,14,16)(H,17,18)(H4,11,12,13)
InChIKeyFRSDWLIDPDUWMO-UHFFFAOYSA-N
XLogP-3.43
TPSA195.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 5-3.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
CID 20579610
2-[2-(diaminomethylideneamino)ethoxy]ethyl acetate
CID 18681322
(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid
CID 101380663
2-[2-(diaminomethylideneamino)ethoxy]acetamide
CID 106238016
(2S)-2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 10203754
2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 20579617
(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid
CID 53474453
(2S)-5-(diaminomethylideneamino)-2-(sulfamoylamino)pentanoic acid
CID 71660635
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
(2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid
CID 87456042
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
3-[(2-ethoxyacetyl)amino]-2-methylpropanoic acid
CID 62675487

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid?
The IUPAC name of 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid (CID 20579642) is 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid is NC(N)=NCCOCCOCC(=O)NCC(NS(=O)(=O)P)C(=O)O.
What is the InChIKey of 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid?
The InChIKey is FRSDWLIDPDUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N5O7PS/c11-10(12)13-1-2-21-3-4-22-6-8(16)14-5-7(9(17)18)15-24(19,20)23/h7,15H,1-6,23H2,(H,14,16)(H,17,18)(H4,11,12,13).
What are the key properties of 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid?
3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid has a molecular weight of 387.36 g/mol, XLogP of -3.43, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid is sourced from PubChem (CID 20579642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).