2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid

C10H17N3O3 — CID 57168333

IUPAC2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid
SMILESC#CC(N)(CCCN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-3-10(12,5-4-6-11)9(16)13-7(2)8(14)15/h1,7H,4-6,11-12H2,2H3,(H,13,16)(H,14,15)
InChIKeyQKFSOYYUOTYLTB-UHFFFAOYSA-N
MW227.26 g/mol
LogP-1.35
Rot. Bonds6

About 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid

2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid (PubChem CID 57168333) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid
PubChem CID57168333
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid
SMILESC#CC(N)(CCCN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-3-10(12,5-4-6-11)9(16)13-7(2)8(14)15/h1,7H,4-6,11-12H2,2H3,(H,13,16)(H,14,15)
InChIKeyQKFSOYYUOTYLTB-UHFFFAOYSA-N
XLogP-1.35
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid?
The IUPAC name of 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid (CID 57168333) is 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid?
The canonical SMILES for 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid is C#CC(N)(CCCN)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid?
The InChIKey is QKFSOYYUOTYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-10(12,5-4-6-11)9(16)13-7(2)8(14)15/h1,7H,4-6,11-12H2,2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid?
2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of -1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-diamino-2-ethynylpentanoyl)amino]propanoic acid is sourced from PubChem (CID 57168333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).