2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C9H19N5O3 — CID 4198036

IUPAC2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(N)CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)
InChIKeyWVRUNFYJIHNFKD-UHFFFAOYSA-N
MW245.28 g/mol
LogP-2.04
Rot. Bonds7

About 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 4198036) has the molecular formula C9H19N5O3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
PubChem CID4198036
Molecular FormulaC9H19N5O3
Molecular Weight245.28 g/mol
Exact Mass245.15
IUPAC Name2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(N)CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)
InChIKeyWVRUNFYJIHNFKD-UHFFFAOYSA-N
XLogP-2.04
TPSA156.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 4198036) is 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The InChIKey is WVRUNFYJIHNFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13).
What are the key properties of 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of -2.04, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 4198036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).