2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid

C9H17F2N3O3 — CID 19966327

IUPAC2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(N)(CCCN)C(F)F)C(=O)O
InChIInChI=1S/C9H17F2N3O3/c1-5(6(15)16)14-8(17)9(13,7(10)11)3-2-4-12/h5,7H,2-4,12-13H2,1H3,(H,14,17)(H,15,16)
InChIKeyNHDDBWWUWPGIKF-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.72
Rot. Bonds7

About 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid

2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid (PubChem CID 19966327) has the molecular formula C9H17F2N3O3 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid
PubChem CID19966327
Molecular FormulaC9H17F2N3O3
Molecular Weight253.25 g/mol
Exact Mass253.12
IUPAC Name2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(N)(CCCN)C(F)F)C(=O)O
InChIInChI=1S/C9H17F2N3O3/c1-5(6(15)16)14-8(17)9(13,7(10)11)3-2-4-12/h5,7H,2-4,12-13H2,1H3,(H,14,17)(H,15,16)
InChIKeyNHDDBWWUWPGIKF-UHFFFAOYSA-N
XLogP-0.72
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Glycyl-L-leucine
CID 92843
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
IV
CID 435949
Leucyl-Isoleucine
CID 435718
Ile-Leu
CID 7019083
Leu-Gly
CID 97364
Leucylvaline
CID 352038
Leucylglycine
CID 79070
Isoleucylglycine
CID 342532
Valylleucine
CID 6993118

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid (CID 19966327) is 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid is CC(NC(=O)C(N)(CCCN)C(F)F)C(=O)O.
What is the InChIKey of 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid?
The InChIKey is NHDDBWWUWPGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O3/c1-5(6(15)16)14-8(17)9(13,7(10)11)3-2-4-12/h5,7H,2-4,12-13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid?
2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid has a molecular weight of 253.25 g/mol, XLogP of -0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-diamino-2-(difluoromethyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 19966327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).