ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid

C19H26FN3O5 — CID 143150401

IUPACethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid
SMILESC=C(Nc1ccccc1C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)CF.CC
InChIInChI=1S/C17H20FN3O5.C2H6/c1-10-5-3-4-6-12(10)20-11(2)17(26)19-9-15(23)21-13(7-16(24)25)14(22)8-18;1-2/h3-6,13,20H,2,7-9H2,1H3,(H,19,26)(H,21,23)(H,24,25);1-2H3
InChIKeyUWGUSIGQYCQWGD-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.56
Rot. Bonds10

About ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid

ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid (PubChem CID 143150401) has the molecular formula C19H26FN3O5 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Nameethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid
PubChem CID143150401
Molecular FormulaC19H26FN3O5
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Nameethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid
SMILESC=C(Nc1ccccc1C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)CF.CC
InChIInChI=1S/C17H20FN3O5.C2H6/c1-10-5-3-4-6-12(10)20-11(2)17(26)19-9-15(23)21-13(7-16(24)25)14(22)8-18;1-2/h3-6,13,20H,2,7-9H2,1H3,(H,19,26)(H,21,23)(H,24,25);1-2H3
InChIKeyUWGUSIGQYCQWGD-UHFFFAOYSA-N
XLogP1.56
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
N-[2-(2-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 2224642
3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid
CID 11836790
2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
CID 82042572
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]acetamide
CID 60848997
3-[[2-(3-benzamido-5-methyl-2-oxo-1-pyridinyl)acetyl]amino]-5-fluoro-4-oxopentanoic acid;toluene
CID 143234616
2-(2-bromoprop-2-enylamino)-N-(2-methylphenyl)acetamide
CID 115745529
2-methyl-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 21383192
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
N'-(3,4-dichlorophenyl)-N-[2-(2-methylanilino)-2-oxoethyl]oxamide
CID 4317338

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid?
The IUPAC name of ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid (CID 143150401) is ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid?
The canonical SMILES for ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid is C=C(Nc1ccccc1C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)CF.CC.
What is the InChIKey of ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid?
The InChIKey is UWGUSIGQYCQWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5.C2H6/c1-10-5-3-4-6-12(10)20-11(2)17(26)19-9-15(23)21-13(7-16(24)25)14(22)8-18;1-2/h3-6,13,20H,2,7-9H2,1H3,(H,19,26)(H,21,23)(H,24,25);1-2H3.
What are the key properties of ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid?
ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid has a molecular weight of 395.43 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3-[[2-[2-(2-methylanilino)prop-2-enoylamino]acetyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 143150401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).