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

C15H26N4O5 — CID 123812970

IUPAC1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C15H26N4O5/c1-8(2)12(17-10(4)20)13(21)16-9(3)14(22)19-7-5-6-11(18-19)15(23)24/h8-9,11-12,18H,5-7H2,1-4H3,(H,16,21)(H,17,20)(H,23,24)
InChIKeyNIHNSBIBNWVZPA-UHFFFAOYSA-N
MW342.40 g/mol
LogP-0.77
Rot. Bonds6

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

1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123812970) has the molecular formula C15H26N4O5 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID123812970
Molecular FormulaC15H26N4O5
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C15H26N4O5/c1-8(2)12(17-10(4)20)13(21)16-9(3)14(22)19-7-5-6-11(18-19)15(23)24/h8-9,11-12,18H,5-7H2,1-4H3,(H,16,21)(H,17,20)(H,23,24)
InChIKeyNIHNSBIBNWVZPA-UHFFFAOYSA-N
XLogP-0.77
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid (CID 123812970) is 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid is CC(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is NIHNSBIBNWVZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O5/c1-8(2)12(17-10(4)20)13(21)16-9(3)14(22)19-7-5-6-11(18-19)15(23)24/h8-9,11-12,18H,5-7H2,1-4H3,(H,16,21)(H,17,20)(H,23,24).
What are the key properties of 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123812970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).