6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid

C12H25N3O4S2 — CID 10236840

IUPAC6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid
SMILESO=C(O)CCCCC(S)CCS.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C8H16O2S2.C4H9N3O2/c9-8(10)4-2-1-3-7(12)5-6-11;1-7(4(5)6)2-3(8)9/h7,11-12H,1-6H2,(H,9,10);2H2,1H3,(H3,5,6)(H,8,9)
InChIKeyJRFPWENLLUGSCT-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.15
Rot. Bonds9

About 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid

6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid (PubChem CID 10236840) has the molecular formula C12H25N3O4S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid
PubChem CID10236840
Molecular FormulaC12H25N3O4S2
Molecular Weight339.48 g/mol
Exact Mass339.13
IUPAC Name6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid
SMILESO=C(O)CCCCC(S)CCS.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C8H16O2S2.C4H9N3O2/c9-8(10)4-2-1-3-7(12)5-6-11;1-7(4(5)6)2-3(8)9/h7,11-12H,1-6H2,(H,9,10);2H2,1H3,(H3,5,6)(H,8,9)
InChIKeyJRFPWENLLUGSCT-UHFFFAOYSA-N
XLogP1.15
TPSA127.71 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 87803382
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
CID 139530070
trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
CID 175308633
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
CID 23721155
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxybutanedioic acid
CID 10355479
2-aminobutanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 10286051
disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid
CID 131964074

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
The IUPAC name of 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid (CID 10236840) is 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid.
What is the SMILES notation for 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
The canonical SMILES for 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid is O=C(O)CCCCC(S)CCS.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
The InChIKey is JRFPWENLLUGSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2.C4H9N3O2/c9-8(10)4-2-1-3-7(12)5-6-11;1-7(4(5)6)2-3(8)9/h7,11-12H,1-6H2,(H,9,10);2H2,1H3,(H3,5,6)(H,8,9).
What are the key properties of 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid has a molecular weight of 339.48 g/mol, XLogP of 1.15, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid is sourced from PubChem (CID 10236840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).