(2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid

C8H18N4O2S — CID 134133363

IUPAC(2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid
SMILESCC[C@](N)(CSCCN=C(N)N)C(=O)O
InChIInChI=1S/C8H18N4O2S/c1-2-8(11,6(13)14)5-15-4-3-12-7(9)10/h2-5,11H2,1H3,(H,13,14)(H4,9,10,12)/t8-/m0/s1
InChIKeyIKVQMUODLVUKII-QMMMGPOBSA-N
MW234.32 g/mol
LogP-0.81
Rot. Bonds7

About (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid

(2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid (PubChem CID 134133363) has the molecular formula C8H18N4O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid
PubChem CID134133363
Molecular FormulaC8H18N4O2S
Molecular Weight234.32 g/mol
Exact Mass234.12
IUPAC Name(2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid
SMILESCC[C@](N)(CSCCN=C(N)N)C(=O)O
InChIInChI=1S/C8H18N4O2S/c1-2-8(11,6(13)14)5-15-4-3-12-7(9)10/h2-5,11H2,1H3,(H,13,14)(H4,9,10,12)/t8-/m0/s1
InChIKeyIKVQMUODLVUKII-QMMMGPOBSA-N
XLogP-0.81
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
(2R)-2-amino-2-[2-(1-aminoethylideneamino)ethylsulfanylmethyl]-4-oxopentanoic acid
CID 11537313
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid
CID 87963131
(2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid
CID 90922670
2-amino-2-ethyl-4-hydroxybutanoic acid
CID 20523504
sodium;2-amino-2-(hydroxymethyl)butanoic acid;hydride
CID 174202899
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide
CID 167550366
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
amino 2-amino-5-(diaminomethylideneamino)-2-propylpentanoate
CID 140586428
(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid
CID 57099750
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid?
The IUPAC name of (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid (CID 134133363) is (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid is CC[C@](N)(CSCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid?
The InChIKey is IKVQMUODLVUKII-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H18N4O2S/c1-2-8(11,6(13)14)5-15-4-3-12-7(9)10/h2-5,11H2,1H3,(H,13,14)(H4,9,10,12)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid?
(2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid has a molecular weight of 234.32 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]butanoic acid is sourced from PubChem (CID 134133363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).