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

C17H30N4O5 — CID 123193701

IUPAC1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC(O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C17H30N4O5/c1-5-7-13(22)19-14(10(2)3)15(23)18-11(4)16(24)21-9-6-8-12(20-21)17(25)26/h5,10-14,19-20,22H,1,6-9H2,2-4H3,(H,18,23)(H,25,26)
InChIKeyXYIBQADCZKZICA-UHFFFAOYSA-N
MW370.45 g/mol
LogP-0.42
Rot. Bonds9

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

1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123193701) has the molecular formula C17H30N4O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID123193701
Molecular FormulaC17H30N4O5
Molecular Weight370.45 g/mol
Exact Mass370.22
IUPAC Name1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC(O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C17H30N4O5/c1-5-7-13(22)19-14(10(2)3)15(23)18-11(4)16(24)21-9-6-8-12(20-21)17(25)26/h5,10-14,19-20,22H,1,6-9H2,2-4H3,(H,18,23)(H,25,26)
InChIKeyXYIBQADCZKZICA-UHFFFAOYSA-N
XLogP-0.42
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123193701) is 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=CCC(O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is XYIBQADCZKZICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5/c1-5-7-13(22)19-14(10(2)3)15(23)18-11(4)16(24)21-9-6-8-12(20-21)17(25)26/h5,10-14,19-20,22H,1,6-9H2,2-4H3,(H,18,23)(H,25,26).
What are the key properties of 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of -0.42, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(1-hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123193701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).