2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid

C23H31NO7 — CID 67729840

IUPAC2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C23H31NO7/c1-14(25)24-18(19(26)27)13-16-10-8-15(9-11-16)12-17(20(28)30-22(2,3)4)21(29)31-23(5,6)7/h8-12,18H,13H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyBAGBXMBTDAAKLG-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.89
Rot. Bonds7

About 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid

2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid (PubChem CID 67729840) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
PubChem CID67729840
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C23H31NO7/c1-14(25)24-18(19(26)27)13-16-10-8-15(9-11-16)12-17(20(28)30-22(2,3)4)21(29)31-23(5,6)7/h8-12,18H,13H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyBAGBXMBTDAAKLG-UHFFFAOYSA-N
XLogP2.89
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
formamide;3-(4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143252613
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
CID 58713573
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid (CID 67729840) is 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid is CC(=O)NC(Cc1ccc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid?
The InChIKey is BAGBXMBTDAAKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7/c1-14(25)24-18(19(26)27)13-16-10-8-15(9-11-16)12-17(20(28)30-22(2,3)4)21(29)31-23(5,6)7/h8-12,18H,13H2,1-7H3,(H,24,25)(H,26,27).
What are the key properties of 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid?
2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid has a molecular weight of 433.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid is sourced from PubChem (CID 67729840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).