[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate

C11H23N7O4 — CID 168759070

IUPAC[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCC(N)COC(=O)CN(C)/C(N)=N/[H]
InChIInChI=1S/C11H23N7O4/c1-17(10(13)14)3-8(19)21-5-7(12)6-22-9(20)4-18(2)11(15)16/h7H,3-6,12H2,1-2H3,(H3,13,14)(H3,15,16)
InChIKeyOBSDPLXBMYMBQR-UHFFFAOYSA-N
MW317.35 g/mol
LogP-2.95
Rot. Bonds8

About [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate

[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 168759070) has the molecular formula C11H23N7O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID168759070
Molecular FormulaC11H23N7O4
Molecular Weight317.35 g/mol
Exact Mass317.18
IUPAC Name[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCC(N)COC(=O)CN(C)/C(N)=N/[H]
InChIInChI=1S/C11H23N7O4/c1-17(10(13)14)3-8(19)21-5-7(12)6-22-9(20)4-18(2)11(15)16/h7H,3-6,12H2,1-2H3,(H3,13,14)(H3,15,16)
InChIKeyOBSDPLXBMYMBQR-UHFFFAOYSA-N
XLogP-2.95
TPSA184.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-2.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
CID 123444259
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158592971
[2-[carbamimidoyl(methyl)amino]acetyl]oxyphosphonamidic acid
CID 130231779
[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate
CID 164778851
(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate
CID 144761289
disodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate
CID 174547167
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
sodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate;dihydrate
CID 174834558
sodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate;hexahydrate
CID 174834401

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate (CID 168759070) is [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCC(N)COC(=O)CN(C)/C(N)=N/[H].
What is the InChIKey of [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is OBSDPLXBMYMBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N7O4/c1-17(10(13)14)3-8(19)21-5-7(12)6-22-9(20)4-18(2)11(15)16/h7H,3-6,12H2,1-2H3,(H3,13,14)(H3,15,16).
What are the key properties of [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate?
[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 317.35 g/mol, XLogP of -2.95, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 168759070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).