1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid

C13H24N4O4 — CID 126614119

IUPAC1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC(C(=O)O)N1
InChIInChI=1S/C13H24N4O4/c1-7(2)10(14)11(18)15-8(3)12(19)17-6-4-5-9(16-17)13(20)21/h7-10,16H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)
InChIKeyNOPPHGKRMIYOKI-UHFFFAOYSA-N
MW300.36 g/mol
LogP-0.95
Rot. Bonds5

About 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 126614119) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID126614119
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC(C(=O)O)N1
InChIInChI=1S/C13H24N4O4/c1-7(2)10(14)11(18)15-8(3)12(19)17-6-4-5-9(16-17)13(20)21/h7-10,16H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)
InChIKeyNOPPHGKRMIYOKI-UHFFFAOYSA-N
XLogP-0.95
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid (CID 126614119) is 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid is CC(NC(=O)C(N)C(C)C)C(=O)N1CCCC(C(=O)O)N1.
What is the InChIKey of 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is NOPPHGKRMIYOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-7(2)10(14)11(18)15-8(3)12(19)17-6-4-5-9(16-17)13(20)21/h7-10,16H,4-6,14H2,1-3H3,(H,15,18)(H,20,21).
What are the key properties of 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 126614119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).