3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid

C12H16N2O4 — CID 64896269

IUPAC3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
SMILESCOCc1ccccc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-7-8-4-2-3-5-10(8)14-12(17)9(13)6-11(15)16/h2-5,9H,6-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyOFMOHSSKXXUDKL-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.57
Rot. Bonds6

About 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid

3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid (PubChem CID 64896269) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
PubChem CID64896269
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
SMILESCOCc1ccccc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-7-8-4-2-3-5-10(8)14-12(17)9(13)6-11(15)16/h2-5,9H,6-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyOFMOHSSKXXUDKL-UHFFFAOYSA-N
XLogP0.57
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-2-amino-N-[2-(methoxymethyl)phenyl]propanamide;hydrochloride
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2-amino-N-[2-(methoxymethyl)phenyl]-3-methylbutanamide
CID 43700969
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
CID 62536880
2-amino-3-[2-(methoxymethyl)anilino]propanamide
CID 103247186
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
N-[2-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 62637466
1-[2-(methoxymethyl)phenyl]-3-methylurea
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid (CID 64896269) is 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid is COCc1ccccc1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid?
The InChIKey is OFMOHSSKXXUDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-7-8-4-2-3-5-10(8)14-12(17)9(13)6-11(15)16/h2-5,9H,6-7,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid?
3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 64896269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).