2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea

C16H29F3N4O7 — CID 161070444

IUPAC2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea
SMILESCCCC(=O)N[C@H](C(=O)NC(CC)C(=O)O)C(C)C.NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N2O4.C2HF3O2.CH4N2O/c1-5-7-10(16)15-11(8(3)4)12(17)14-9(6-2)13(18)19;3-2(4,5)1(6)7;2-1(3)4/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19);(H,6,7);(H4,2,3,4)/t9?,11-;;/m0../s1
InChIKeyBZUXHSSAWLFZNC-UIKRKWDSSA-N
MW446.42 g/mol
LogP0.56
Rot. Bonds8

About 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea

2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea (PubChem CID 161070444) has the molecular formula C16H29F3N4O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea.

Molecular Properties

Compound Name2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea
PubChem CID161070444
Molecular FormulaC16H29F3N4O7
Molecular Weight446.42 g/mol
Exact Mass446.20
IUPAC Name2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea
SMILESCCCC(=O)N[C@H](C(=O)NC(CC)C(=O)O)C(C)C.NC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N2O4.C2HF3O2.CH4N2O/c1-5-7-10(16)15-11(8(3)4)12(17)14-9(6-2)13(18)19;3-2(4,5)1(6)7;2-1(3)4/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19);(H,6,7);(H4,2,3,4)/t9?,11-;;/m0../s1
InChIKeyBZUXHSSAWLFZNC-UIKRKWDSSA-N
XLogP0.56
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea?
The IUPAC name of 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea (CID 161070444) is 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea.
What is the SMILES notation for 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea?
The canonical SMILES for 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea is CCCC(=O)N[C@H](C(=O)NC(CC)C(=O)O)C(C)C.NC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea?
The InChIKey is BZUXHSSAWLFZNC-UIKRKWDSSA-N. The full InChI is InChI=1S/C13H24N2O4.C2HF3O2.CH4N2O/c1-5-7-10(16)15-11(8(3)4)12(17)14-9(6-2)13(18)19;3-2(4,5)1(6)7;2-1(3)4/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19);(H,6,7);(H4,2,3,4)/t9?,11-;;/m0../s1.
What are the key properties of 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea?
2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea has a molecular weight of 446.42 g/mol, XLogP of 0.56, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea is sourced from PubChem (CID 161070444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).