2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid

C8H18N4O4S — CID 25151356

IUPAC2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid
SMILESCSCCC(N)C(=O)O.NC(N)=NCC(=O)O
InChIInChI=1S/C5H11NO2S.C3H7N3O2/c1-9-3-2-4(6)5(7)8;4-3(5)6-1-2(7)8/h4H,2-3,6H2,1H3,(H,7,8);1H2,(H,7,8)(H4,4,5,6)
InChIKeyKQTKXYODGJANQW-UHFFFAOYSA-N
MW266.32 g/mol
LogP-1.50
Rot. Bonds6

About 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid

2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid (PubChem CID 25151356) has the molecular formula C8H18N4O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid
PubChem CID25151356
Molecular FormulaC8H18N4O4S
Molecular Weight266.32 g/mol
Exact Mass266.10
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid
SMILESCSCCC(N)C(=O)O.NC(N)=NCC(=O)O
InChIInChI=1S/C5H11NO2S.C3H7N3O2/c1-9-3-2-4(6)5(7)8;4-3(5)6-1-2(7)8/h4H,2-3,6H2,1H3,(H,7,8);1H2,(H,7,8)(H4,4,5,6)
InChIKeyKQTKXYODGJANQW-UHFFFAOYSA-N
XLogP-1.50
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
CID 157213909
CID 173007920
CID 173007920
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid (CID 25151356) is 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid is CSCCC(N)C(=O)O.NC(N)=NCC(=O)O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid?
The InChIKey is KQTKXYODGJANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.C3H7N3O2/c1-9-3-2-4(6)5(7)8;4-3(5)6-1-2(7)8/h4H,2-3,6H2,1H3,(H,7,8);1H2,(H,7,8)(H4,4,5,6).
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid?
2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid has a molecular weight of 266.32 g/mol, XLogP of -1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid is sourced from PubChem (CID 25151356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).