(2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid

C8H10F3N5O4 — CID 122462202

IUPAC(2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@H](CN=[N+]=[N-])C(=O)O
InChIInChI=1S/C8H10F3N5O4/c1-3(14-7(20)8(9,10)11)5(17)15-4(6(18)19)2-13-16-12/h3-4H,2H2,1H3,(H,14,20)(H,15,17)(H,18,19)/t3-,4-/m1/s1
InChIKeyGLVXFXMIXYSHKC-QWWZWVQMSA-N
MW297.19 g/mol
LogP-0.07
Rot. Bonds6

About (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid

(2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 122462202) has the molecular formula C8H10F3N5O4 and a molecular weight of 297.19 g/mol. Its IUPAC name is (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID122462202
Molecular FormulaC8H10F3N5O4
Molecular Weight297.19 g/mol
Exact Mass297.07
IUPAC Name(2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@H](CN=[N+]=[N-])C(=O)O
InChIInChI=1S/C8H10F3N5O4/c1-3(14-7(20)8(9,10)11)5(17)15-4(6(18)19)2-13-16-12/h3-4H,2H2,1H3,(H,14,20)(H,15,17)(H,18,19)/t3-,4-/m1/s1
InChIKeyGLVXFXMIXYSHKC-QWWZWVQMSA-N
XLogP-0.07
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid (CID 122462202) is (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@H](CN=[N+]=[N-])C(=O)O.
What is the InChIKey of (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is GLVXFXMIXYSHKC-QWWZWVQMSA-N. The full InChI is InChI=1S/C8H10F3N5O4/c1-3(14-7(20)8(9,10)11)5(17)15-4(6(18)19)2-13-16-12/h3-4H,2H2,1H3,(H,14,20)(H,15,17)(H,18,19)/t3-,4-/m1/s1.
What are the key properties of (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid?
(2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 297.19 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-azido-2-[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 122462202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).