2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid

C15H22N2O4 — CID 43468608

IUPAC2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1NC(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)14(15(19)20)16-8-13(18)17-11-7-10(3)5-6-12(11)21-4/h5-7,9,14,16H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyIJKDBSVTQICIDF-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.64
Rot. Bonds7

About 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid

2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid (PubChem CID 43468608) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
PubChem CID43468608
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1NC(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O4/c1-9(2)14(15(19)20)16-8-13(18)17-11-7-10(3)5-6-12(11)21-4/h5-7,9,14,16H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyIJKDBSVTQICIDF-UHFFFAOYSA-N
XLogP1.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354217
2-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219817
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
N-(2-methoxy-5-methylphenyl)-2-propan-2-yloxyacetamide
CID 47410584
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
2-[[(4-fluorophenyl)-phenylmethyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 60537329
N-(2-methoxy-5-methylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396925
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
N-(2-methoxy-5-methylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 37471423
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 9215526

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid (CID 43468608) is 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid is COc1ccc(C)cc1NC(=O)CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The InChIKey is IJKDBSVTQICIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)14(15(19)20)16-8-13(18)17-11-7-10(3)5-6-12(11)21-4/h5-7,9,14,16H,8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43468608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).