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

C13H16N2O6 — CID 64895687

IUPAC3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid
SMILESCOC(=O)COc1ccc(NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H16N2O6/c1-20-12(18)7-21-9-4-2-8(3-5-9)15-13(19)10(14)6-11(16)17/h2-5,10H,6-7,14H2,1H3,(H,15,19)(H,16,17)
InChIKeyKSTVPIBGHHFWNN-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.02
Rot. Bonds7

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

3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid (PubChem CID 64895687) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid
PubChem CID64895687
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid
SMILESCOC(=O)COc1ccc(NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H16N2O6/c1-20-12(18)7-21-9-4-2-8(3-5-9)15-13(19)10(14)6-11(16)17/h2-5,10H,6-7,14H2,1H3,(H,15,19)(H,16,17)
InChIKeyKSTVPIBGHHFWNN-UHFFFAOYSA-N
XLogP-0.02
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(2-amino-3-methoxypropanoyl)amino]phenoxy]acetate
CID 81083437
methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
CID 119283548
methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577
methyl 2-[4-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetate
CID 43700551
methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate
CID 62729425
(2-methoxy-2-oxoethyl) 2-[4-[(2-hydroxyacetyl)amino]phenoxy]acetate
CID 59253966
2-[4-(2-methoxypropanoylamino)phenoxy]acetic acid
CID 112640150
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
(2S)-2-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]butanamide;hydrochloride
CID 119281571
2-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]-4-methoxybutanamide
CID 62475184
2-amino-N-[4-(2-methoxyethoxy)phenyl]pentanamide;hydrochloride
CID 119289402
potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
CID 70303012

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid (CID 64895687) is 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid is COC(=O)COc1ccc(NC(=O)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid?
The InChIKey is KSTVPIBGHHFWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-12(18)7-21-9-4-2-8(3-5-9)15-13(19)10(14)6-11(16)17/h2-5,10H,6-7,14H2,1H3,(H,15,19)(H,16,17).
What are the key properties of 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid?
3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid has a molecular weight of 296.28 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 64895687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).