(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate

C11H21N3O6 — CID 144761289

IUPAC(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCC(O)C(O)CCOC=O
InChIInChI=1S/C11H21N3O6/c1-14(11(12)13)6-10(18)20-5-3-9(17)8(16)2-4-19-7-15/h7-9,16-17H,2-6H2,1H3,(H3,12,13)
InChIKeyXDTCSNXYCNNHKW-UHFFFAOYSA-N
MW291.30 g/mol
LogP-1.97
Rot. Bonds10

About (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate

(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 144761289) has the molecular formula C11H21N3O6 and a molecular weight of 291.30 g/mol. Its IUPAC name is (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID144761289
Molecular FormulaC11H21N3O6
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCC(O)C(O)CCOC=O
InChIInChI=1S/C11H21N3O6/c1-14(11(12)13)6-10(18)20-5-3-9(17)8(16)2-4-19-7-15/h7-9,16-17H,2-6H2,1H3,(H3,12,13)
InChIKeyXDTCSNXYCNNHKW-UHFFFAOYSA-N
XLogP-1.97
TPSA146.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate
CID 163374484
[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
CID 168759070
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158592971
methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
CID 123444259
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
[2-[carbamimidoyl(methyl)amino]acetyl]oxyphosphonamidic acid
CID 130231779
[2-[carbamimidoyl(methyl)amino]acetyl]oxy-ethenylphosphinic acid
CID 175025141
disodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate
CID 174547167
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
sodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate;dihydrate
CID 174834558

Frequently Asked Questions

What is the IUPAC name of (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate (CID 144761289) is (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCCC(O)C(O)CCOC=O.
What is the InChIKey of (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is XDTCSNXYCNNHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O6/c1-14(11(12)13)6-10(18)20-5-3-9(17)8(16)2-4-19-7-15/h7-9,16-17H,2-6H2,1H3,(H3,12,13).
What are the key properties of (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate?
(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 291.30 g/mol, XLogP of -1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 144761289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).