2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid

C18H23N3O3 — CID 97233814

IUPAC2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H23N3O3/c1-12(17-13(2)19-20(4)14(17)3)18(24)21(11-16(22)23)10-15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyTXBVTDWLXFZIBE-GFCCVEGCSA-N
MW329.40 g/mol
LogP2.25
Rot. Bonds6

About 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid

2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid (PubChem CID 97233814) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
PubChem CID97233814
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H23N3O3/c1-12(17-13(2)19-20(4)14(17)3)18(24)21(11-16(22)23)10-15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyTXBVTDWLXFZIBE-GFCCVEGCSA-N
XLogP2.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid (CID 97233814) is 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid is Cc1nn(C)c(C)c1[C@@H](C)C(=O)N(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
The InChIKey is TXBVTDWLXFZIBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(17-13(2)19-20(4)14(17)3)18(24)21(11-16(22)23)10-15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 97233814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).