4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid

C24H24N2O7 — CID 163533837

IUPAC4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid
SMILESCC(CC(=O)NC(CC(N)=O)C(=O)O)Oc1ccc(C(=O)c2ccc(CC=C=O)cc2)cc1
InChIInChI=1S/C24H24N2O7/c1-15(13-22(29)26-20(24(31)32)14-21(25)28)33-19-10-8-18(9-11-19)23(30)17-6-4-16(5-7-17)3-2-12-27/h2,4-11,15,20H,3,13-14H2,1H3,(H2,25,28)(H,26,29)(H,31,32)
InChIKeyDVGRXRJJJNNNHI-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.45
Rot. Bonds12

About 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid

4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid (PubChem CID 163533837) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid
PubChem CID163533837
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Name4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid
SMILESCC(CC(=O)NC(CC(N)=O)C(=O)O)Oc1ccc(C(=O)c2ccc(CC=C=O)cc2)cc1
InChIInChI=1S/C24H24N2O7/c1-15(13-22(29)26-20(24(31)32)14-21(25)28)33-19-10-8-18(9-11-19)23(30)17-6-4-16(5-7-17)3-2-12-27/h2,4-11,15,20H,3,13-14H2,1H3,(H2,25,28)(H,26,29)(H,31,32)
InChIKeyDVGRXRJJJNNNHI-UHFFFAOYSA-N
XLogP1.45
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid with MolForge

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Related Compounds

5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
(2R)-4-amino-2-[[2-(4-ethylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 107821449
(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63715216
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
CID 71536403
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 114004738
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid (CID 163533837) is 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid is CC(CC(=O)NC(CC(N)=O)C(=O)O)Oc1ccc(C(=O)c2ccc(CC=C=O)cc2)cc1.
What is the InChIKey of 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid?
The InChIKey is DVGRXRJJJNNNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-15(13-22(29)26-20(24(31)32)14-21(25)28)33-19-10-8-18(9-11-19)23(30)17-6-4-16(5-7-17)3-2-12-27/h2,4-11,15,20H,3,13-14H2,1H3,(H2,25,28)(H,26,29)(H,31,32).
What are the key properties of 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid?
4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid has a molecular weight of 452.46 g/mol, XLogP of 1.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[3-[4-[4-(3-oxoprop-2-enyl)benzoyl]phenoxy]butanoylamino]butanoic acid is sourced from PubChem (CID 163533837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).