3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid

C13H17N3O3 — CID 117412489

IUPAC3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid
SMILESCN1C(=O)CCN1c1ccccc1C(CN)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-15-12(17)6-7-16(15)11-5-3-2-4-9(11)10(8-14)13(18)19/h2-5,10H,6-8,14H2,1H3,(H,18,19)
InChIKeyIMTMTLKIICDAPS-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.40
Rot. Bonds4

About 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid

3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid (PubChem CID 117412489) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid
PubChem CID117412489
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid
SMILESCN1C(=O)CCN1c1ccccc1C(CN)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-15-12(17)6-7-16(15)11-5-3-2-4-9(11)10(8-14)13(18)19/h2-5,10H,6-8,14H2,1H3,(H,18,19)
InChIKeyIMTMTLKIICDAPS-UHFFFAOYSA-N
XLogP0.40
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid
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CID 112545863
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid (CID 117412489) is 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid is CN1C(=O)CCN1c1ccccc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid?
The InChIKey is IMTMTLKIICDAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15-12(17)6-7-16(15)11-5-3-2-4-9(11)10(8-14)13(18)19/h2-5,10H,6-8,14H2,1H3,(H,18,19).
What are the key properties of 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid?
3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(2-methyl-3-oxopyrazolidin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117412489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).