2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid

C8H20N3O6PS — CID 85040284

IUPAC2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid
SMILESC/C(N)=N\CCSCCC(N)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C8H17N3O2S.H3O4P/c1-6(9)11-3-5-14-4-2-7(10)8(12)13;1-5(2,3)4/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);(H3,1,2,3,4)
InChIKeyCNNHVSBCHOIDCA-UHFFFAOYSA-N
MW317.30 g/mol
LogP-1.03
Rot. Bonds7

About 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid

2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid (PubChem CID 85040284) has the molecular formula C8H20N3O6PS and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid.

Molecular Properties

Compound Name2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid
PubChem CID85040284
Molecular FormulaC8H20N3O6PS
Molecular Weight317.30 g/mol
Exact Mass317.08
IUPAC Name2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid
SMILESC/C(N)=N\CCSCCC(N)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C8H17N3O2S.H3O4P/c1-6(9)11-3-5-14-4-2-7(10)8(12)13;1-5(2,3)4/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);(H3,1,2,3,4)
InChIKeyCNNHVSBCHOIDCA-UHFFFAOYSA-N
XLogP-1.03
TPSA179.46 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.30
LogP ≤ 5-1.03
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride
CID 157363231
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid
CID 122504103
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
CID 173007920
CID 173007920
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid
CID 14825252

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid?
The IUPAC name of 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid (CID 85040284) is 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid.
What is the SMILES notation for 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid?
The canonical SMILES for 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid is C/C(N)=N\CCSCCC(N)C(=O)O.O=P(O)(O)O.
What is the InChIKey of 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid?
The InChIKey is CNNHVSBCHOIDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S.H3O4P/c1-6(9)11-3-5-14-4-2-7(10)8(12)13;1-5(2,3)4/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);(H3,1,2,3,4).
What are the key properties of 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid?
2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid has a molecular weight of 317.30 g/mol, XLogP of -1.03, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid is sourced from PubChem (CID 85040284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).