3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid

C12H14N2O5 — CID 64894583

IUPAC3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C12H14N2O5/c1-19-12(18)7-3-2-4-8(5-7)14-11(17)9(13)6-10(15)16/h2-5,9H,6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyFBRPMWKGBZUNMD-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.21
Rot. Bonds5

About 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid

3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 64894583) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
PubChem CID64894583
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C12H14N2O5/c1-19-12(18)7-3-2-4-8(5-7)14-11(17)9(13)6-10(15)16/h2-5,9H,6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyFBRPMWKGBZUNMD-UHFFFAOYSA-N
XLogP0.21
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate
CID 62475767
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid
CID 64896435
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid (CID 64894583) is 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid is COC(=O)c1cccc(NC(=O)C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
The InChIKey is FBRPMWKGBZUNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-19-12(18)7-3-2-4-8(5-7)14-11(17)9(13)6-10(15)16/h2-5,9H,6,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64894583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).