2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid

C19H19ClFNO9 — CID 70198831

IUPAC2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
SMILESCCC(NC(C)=O)C(=O)O.O=C(O)C#CC(=O)O.O=C(O)C=Cc1ccc(F)cc1Cl
InChIInChI=1S/C9H6ClFO2.C6H11NO3.C4H2O4/c10-8-5-7(11)3-1-6(8)2-4-9(12)13;1-3-5(6(9)10)7-4(2)8;5-3(6)1-2-4(7)8/h1-5H,(H,12,13);5H,3H2,1-2H3,(H,7,8)(H,9,10);(H,5,6)(H,7,8)
InChIKeyIPVDLVDJECIBIK-UHFFFAOYSA-N
MW459.81 g/mol
LogP1.72
Rot. Bonds5

About 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid

2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid (PubChem CID 70198831) has the molecular formula C19H19ClFNO9 and a molecular weight of 459.81 g/mol. Its IUPAC name is 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
PubChem CID70198831
Molecular FormulaC19H19ClFNO9
Molecular Weight459.81 g/mol
Exact Mass459.07
IUPAC Name2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
SMILESCCC(NC(C)=O)C(=O)O.O=C(O)C#CC(=O)O.O=C(O)C=Cc1ccc(F)cc1Cl
InChIInChI=1S/C9H6ClFO2.C6H11NO3.C4H2O4/c10-8-5-7(11)3-1-6(8)2-4-9(12)13;1-3-5(6(9)10)7-4(2)8;5-3(6)1-2-4(7)8/h1-5H,(H,12,13);5H,3H2,1-2H3,(H,7,8)(H,9,10);(H,5,6)(H,7,8)
InChIKeyIPVDLVDJECIBIK-UHFFFAOYSA-N
XLogP1.72
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.81
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
CID 150662250
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
2-acetamido-3-(2-chloro-5-fluorophenoxy)propanoic acid
CID 114264196
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43469403
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid
CID 66855759
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145368921

Frequently Asked Questions

What is the IUPAC name of 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid (CID 70198831) is 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid is CCC(NC(C)=O)C(=O)O.O=C(O)C#CC(=O)O.O=C(O)C=Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is IPVDLVDJECIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO2.C6H11NO3.C4H2O4/c10-8-5-7(11)3-1-6(8)2-4-9(12)13;1-3-5(6(9)10)7-4(2)8;5-3(6)1-2-4(7)8/h1-5H,(H,12,13);5H,3H2,1-2H3,(H,7,8)(H,9,10);(H,5,6)(H,7,8).
What are the key properties of 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid?
2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid has a molecular weight of 459.81 g/mol, XLogP of 1.72, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 70198831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).