2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea

C15H27F3N4O7 — CID 175367103

IUPAC2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea
SMILESCCCC(=O)NC(CC)(NC(=O)CCC)C(=O)O.NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O4.C2HF3O2.CH4N2O/c1-4-7-9(15)13-12(6-3,11(17)18)14-10(16)8-5-2;3-2(4,5)1(6)7;2-1(3)4/h4-8H2,1-3H3,(H,13,15)(H,14,16)(H,17,18);(H,6,7);(H4,2,3,4)
InChIKeySNBMRGUIMZAKSO-UHFFFAOYSA-N
MW432.40 g/mol
LogP0.67
Rot. Bonds8

About 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea

2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea (PubChem CID 175367103) has the molecular formula C15H27F3N4O7 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea.

Molecular Properties

Compound Name2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea
PubChem CID175367103
Molecular FormulaC15H27F3N4O7
Molecular Weight432.40 g/mol
Exact Mass432.18
IUPAC Name2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea
SMILESCCCC(=O)NC(CC)(NC(=O)CCC)C(=O)O.NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O4.C2HF3O2.CH4N2O/c1-4-7-9(15)13-12(6-3,11(17)18)14-10(16)8-5-2;3-2(4,5)1(6)7;2-1(3)4/h4-8H2,1-3H3,(H,13,15)(H,14,16)(H,17,18);(H,6,7);(H4,2,3,4)
InChIKeySNBMRGUIMZAKSO-UHFFFAOYSA-N
XLogP0.67
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea?
The IUPAC name of 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea (CID 175367103) is 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea.
What is the SMILES notation for 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea?
The canonical SMILES for 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea is CCCC(=O)NC(CC)(NC(=O)CCC)C(=O)O.NC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea?
The InChIKey is SNBMRGUIMZAKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C2HF3O2.CH4N2O/c1-4-7-9(15)13-12(6-3,11(17)18)14-10(16)8-5-2;3-2(4,5)1(6)7;2-1(3)4/h4-8H2,1-3H3,(H,13,15)(H,14,16)(H,17,18);(H,6,7);(H4,2,3,4).
What are the key properties of 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea?
2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea has a molecular weight of 432.40 g/mol, XLogP of 0.67, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea is sourced from PubChem (CID 175367103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).