(2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

C11H18N4O3 — CID 103926780

IUPAC(2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9(10(17)18)13-8(16)4-6-15-7-5-12-14-15/h5,7,9H,4,6H2,1-3H3,(H,13,16)(H,17,18)/t9-/m0/s1
InChIKeyQQBLGCOMGYTIFR-VIFPVBQESA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds5

About (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

(2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 103926780) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID103926780
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9(10(17)18)13-8(16)4-6-15-7-5-12-14-15/h5,7,9H,4,6H2,1-3H3,(H,13,16)(H,17,18)/t9-/m0/s1
InChIKeyQQBLGCOMGYTIFR-VIFPVBQESA-N
XLogP0.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 103926780) is (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is CC(C)(C)[C@@H](NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is QQBLGCOMGYTIFR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)9(10(17)18)13-8(16)4-6-15-7-5-12-14-15/h5,7,9H,4,6H2,1-3H3,(H,13,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
(2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 103926780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).