3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid

C10H14N6O4S — CID 18322716

IUPAC3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C10H14N6O4S/c11-9(12)16-10-15-5(4-21-10)8(20)14-3-6(17)13-2-1-7(18)19/h4H,1-3H2,(H,13,17)(H,14,20)(H,18,19)(H4,11,12,15,16)
InChIKeyVPOYANXPTLRJKA-UHFFFAOYSA-N
MW314.33 g/mol
LogP-1.63
Rot. Bonds7

About 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid

3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 18322716) has the molecular formula C10H14N6O4S and a molecular weight of 314.33 g/mol. Its IUPAC name is 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid
PubChem CID18322716
Molecular FormulaC10H14N6O4S
Molecular Weight314.33 g/mol
Exact Mass314.08
IUPAC Name3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C10H14N6O4S/c11-9(12)16-10-15-5(4-21-10)8(20)14-3-6(17)13-2-1-7(18)19/h4H,1-3H2,(H,13,17)(H,14,20)(H,18,19)(H4,11,12,15,16)
InChIKeyVPOYANXPTLRJKA-UHFFFAOYSA-N
XLogP-1.63
TPSA172.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid (CID 18322716) is 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid is NC(N)=Nc1nc(C(=O)NCC(=O)NCCC(=O)O)cs1.
What is the InChIKey of 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid?
The InChIKey is VPOYANXPTLRJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O4S/c11-9(12)16-10-15-5(4-21-10)8(20)14-3-6(17)13-2-1-7(18)19/h4H,1-3H2,(H,13,17)(H,14,20)(H,18,19)(H4,11,12,15,16).
What are the key properties of 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid?
3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 314.33 g/mol, XLogP of -1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18322716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).