2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid

C15H23N5O7S — CID 20579610

IUPAC2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
SMILESNC(N)=NCCOCCOC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H23N5O7S/c16-14(17)18-6-7-26-8-9-27-15(23)19-10-12(13(21)22)20-28(24,25)11-4-2-1-3-5-11/h1-5,12,20H,6-10H2,(H,19,23)(H,21,22)(H4,16,17,18)
InChIKeyYXVGCJIHWWYWDA-UHFFFAOYSA-N
MW417.44 g/mol
LogP-1.57
Rot. Bonds12

About 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid

2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid (PubChem CID 20579610) has the molecular formula C15H23N5O7S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
PubChem CID20579610
Molecular FormulaC15H23N5O7S
Molecular Weight417.44 g/mol
Exact Mass417.13
IUPAC Name2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
SMILESNC(N)=NCCOCCOC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H23N5O7S/c16-14(17)18-6-7-26-8-9-27-15(23)19-10-12(13(21)22)20-28(24,25)11-4-2-1-3-5-11/h1-5,12,20H,6-10H2,(H,19,23)(H,21,22)(H4,16,17,18)
InChIKeyYXVGCJIHWWYWDA-UHFFFAOYSA-N
XLogP-1.57
TPSA195.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 5-1.57
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'}

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Related Compounds

(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
(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid
CID 10136480
3-[[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]acetyl]amino]-2-(phosphanylsulfonylamino)propanoic acid
CID 20579642
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
CID 22988058
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 67601329
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
CID 20620092
2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid
CID 175159820
3-[[5-(2-aminoethylcarbamoyl)furan-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 23398260
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid (CID 20579610) is 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid is NC(N)=NCCOCCOC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
The InChIKey is YXVGCJIHWWYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O7S/c16-14(17)18-6-7-26-8-9-27-15(23)19-10-12(13(21)22)20-28(24,25)11-4-2-1-3-5-11/h1-5,12,20H,6-10H2,(H,19,23)(H,21,22)(H4,16,17,18).
What are the key properties of 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid has a molecular weight of 417.44 g/mol, XLogP of -1.57, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 20579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).