(2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid

C6H13N3O2S — CID 42253407

IUPAC(2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](N=C(N)N)C(=O)O
InChIInChI=1S/C6H13N3O2S/c1-12-3-2-4(5(10)11)9-6(7)8/h4H,2-3H2,1H3,(H,10,11)(H4,7,8,9)/t4-/m0/s1
InChIKeyAMGKMORUFLDVFC-BYPYZUCNSA-N
MW191.26 g/mol
LogP-0.53
Rot. Bonds5

About (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid

(2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid (PubChem CID 42253407) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid
PubChem CID42253407
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Name(2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](N=C(N)N)C(=O)O
InChIInChI=1S/C6H13N3O2S/c1-12-3-2-4(5(10)11)9-6(7)8/h4H,2-3H2,1H3,(H,10,11)(H4,7,8,9)/t4-/m0/s1
InChIKeyAMGKMORUFLDVFC-BYPYZUCNSA-N
XLogP-0.53
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid (CID 42253407) is (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](N=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid?
The InChIKey is AMGKMORUFLDVFC-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13N3O2S/c1-12-3-2-4(5(10)11)9-6(7)8/h4H,2-3H2,1H3,(H,10,11)(H4,7,8,9)/t4-/m0/s1.
What are the key properties of (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid has a molecular weight of 191.26 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diaminomethylideneamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 42253407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).