4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid

C20H20N2O6 — CID 18877617

IUPAC4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O6/c23-17(9-11-19(25)26)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-18(24)10-12-20(27)28/h1-8H,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyZFNNAKSHCBZELX-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.96
Rot. Bonds9

About 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid

4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid (PubChem CID 18877617) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
PubChem CID18877617
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O6/c23-17(9-11-19(25)26)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-18(24)10-12-20(27)28/h1-8H,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyZFNNAKSHCBZELX-UHFFFAOYSA-N
XLogP2.96
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride
CID 135479899
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
4-[4-(1,3-oxazol-5-yl)anilino]-4-oxobutanoic acid
CID 54866818
3-amino-N-(4-phenylphenyl)propanamide;hydrochloride
CID 44769625
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid
CID 7364162
4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
CID 54868215
4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
CID 54867875

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid (CID 18877617) is 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
The InChIKey is ZFNNAKSHCBZELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-17(9-11-19(25)26)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-18(24)10-12-20(27)28/h1-8H,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid has a molecular weight of 384.39 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 18877617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).