2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid

C11H24N4O2S2 — CID 175206792

IUPAC2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
SMILESNCCN=C(N)N.O=C(O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C8H14O2S2.C3H10N4/c9-8(10)4-2-1-3-7-5-6-11-12-7;4-1-2-7-3(5)6/h7H,1-6H2,(H,9,10);1-2,4H2,(H4,5,6,7)/t7-;/m1./s1
InChIKeyHLNRCSQQDGXTJL-OGFXRTJISA-N
MW308.47 g/mol
LogP1.00
Rot. Bonds7

About 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid

2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid (PubChem CID 175206792) has the molecular formula C11H24N4O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
PubChem CID175206792
Molecular FormulaC11H24N4O2S2
Molecular Weight308.47 g/mol
Exact Mass308.13
IUPAC Name2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
SMILESNCCN=C(N)N.O=C(O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C8H14O2S2.C3H10N4/c9-8(10)4-2-1-3-7-5-6-11-12-7;4-1-2-7-3(5)6/h7H,1-6H2,(H,9,10);1-2,4H2,(H4,5,6,7)/t7-;/m1./s1
InChIKeyHLNRCSQQDGXTJL-OGFXRTJISA-N
XLogP1.00
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
4-(dithiolan-3-yl)butanoic acid
CID 20608098
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
(2S)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid
CID 161210918
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide
CID 11598661
(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 160993405
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide
CID 156540452
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The IUPAC name of 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid (CID 175206792) is 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid.
What is the SMILES notation for 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The canonical SMILES for 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid is NCCN=C(N)N.O=C(O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The InChIKey is HLNRCSQQDGXTJL-OGFXRTJISA-N. The full InChI is InChI=1S/C8H14O2S2.C3H10N4/c9-8(10)4-2-1-3-7-5-6-11-12-7;4-1-2-7-3(5)6/h7H,1-6H2,(H,9,10);1-2,4H2,(H4,5,6,7)/t7-;/m1./s1.
What are the key properties of 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid has a molecular weight of 308.47 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid is sourced from PubChem (CID 175206792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).