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

C8H17N5O3 — CID 5074903

IUPAC2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCCC(N)C(=O)NCC(=O)O
InChIInChI=1S/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)
InChIKeyXUUXCWCKKCZEAW-UHFFFAOYSA-N
MW231.26 g/mol
LogP-2.43
Rot. Bonds7

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

2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 5074903) has the molecular formula C8H17N5O3 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
PubChem CID5074903
Molecular FormulaC8H17N5O3
Molecular Weight231.26 g/mol
Exact Mass231.13
IUPAC Name2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCCC(N)C(=O)NCC(=O)O
InChIInChI=1S/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)
InChIKeyXUUXCWCKKCZEAW-UHFFFAOYSA-N
XLogP-2.43
TPSA156.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 5-2.43
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]acetic acid?
The IUPAC name of 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 5074903) is 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NC(N)=NCCCC(N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The InChIKey is XUUXCWCKKCZEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12).
What are the key properties of 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 231.26 g/mol, XLogP of -2.43, 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]acetic acid is sourced from PubChem (CID 5074903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).