(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid

C14H17NO5 — CID 71312482

IUPAC(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid
SMILESCCc1cccc(C)c1N(C(=O)C(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyIMFSUYMDPTXKCC-VIFPVBQESA-N
MW279.29 g/mol
LogP1.45
Rot. Bonds4

About (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid

(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid (PubChem CID 71312482) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid
PubChem CID71312482
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid
SMILESCCc1cccc(C)c1N(C(=O)C(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyIMFSUYMDPTXKCC-VIFPVBQESA-N
XLogP1.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Metalaxyl
CID 42586
(R)-Metalaxyl
CID 11150163
Benalaxyl
CID 51369
Metolachlor OA
CID 15842092
Lidofenin
CID 42963
Benalaxyl-M
CID 176648
alachlor OXA
CID 14924483
Ehida
CID 170344
N-(2-Ethyl-6-methylphenyl)-oxalamic acid
CID 28710564
Disofenin
CID 171682
N-(malonyl)-N-(2,6-xylyl)-DL-alanine
CID 13456436
Methyl N-(malonyl)-N-(2,6-xylyl)-DL-alaninate
CID 13456437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid?
The IUPAC name of (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid (CID 71312482) is (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid?
The canonical SMILES for (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid is CCc1cccc(C)c1N(C(=O)C(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid?
The InChIKey is IMFSUYMDPTXKCC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid?
(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid is sourced from PubChem (CID 71312482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).