2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate

C8H22N4O4S — CID 175147210

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate
SMILESCC(O)S.NC(N)=NCCCC(N)C(=O)O.O
InChIInChI=1S/C6H14N4O2.C2H6OS.H2O/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-4H,1H3;1H2
InChIKeyLEQQAGJKUFTIDS-UHFFFAOYSA-N
MW270.35 g/mol
LogP-2.12
Rot. Bonds5

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate

2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate (PubChem CID 175147210) has the molecular formula C8H22N4O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate
PubChem CID175147210
Molecular FormulaC8H22N4O4S
Molecular Weight270.35 g/mol
Exact Mass270.14
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate
SMILESCC(O)S.NC(N)=NCCCC(N)C(=O)O.O
InChIInChI=1S/C6H14N4O2.C2H6OS.H2O/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-4H,1H3;1H2
InChIKeyLEQQAGJKUFTIDS-UHFFFAOYSA-N
XLogP-2.12
TPSA179.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.35
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162085050
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
CID 141048538
CID 141048538
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87534543

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate (CID 175147210) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate is CC(O)S.NC(N)=NCCCC(N)C(=O)O.O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate?
The InChIKey is LEQQAGJKUFTIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2.C2H6OS.H2O/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-4H,1H3;1H2.
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate?
2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate has a molecular weight of 270.35 g/mol, XLogP of -2.12, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate is sourced from PubChem (CID 175147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).