4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid

C16H18N2O4 — CID 119136436

IUPAC4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C16H18N2O4/c1-11-12-6-3-4-7-13(12)16(22)18(11)10-14(19)17(2)9-5-8-15(20)21/h3-4,6-7H,1,5,8-10H2,2H3,(H,20,21)
InChIKeyKPGNQSXONFTLSX-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.44
Rot. Bonds6

About 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid

4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid (PubChem CID 119136436) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid
PubChem CID119136436
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C16H18N2O4/c1-11-12-6-3-4-7-13(12)16(22)18(11)10-14(19)17(2)9-5-8-15(20)21/h3-4,6-7H,1,5,8-10H2,2H3,(H,20,21)
InChIKeyKPGNQSXONFTLSX-UHFFFAOYSA-N
XLogP1.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

methyl 2-methyl-3-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]propanoate
CID 55838452
2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 119193158
N-[(3-chlorophenyl)methyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18135929
3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
CID 60987323
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 86924890
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190371
N-(3-amino-4-methylpentyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 119659914
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-(2-thiophen-2-ylethyl)acetamide
CID 110733447
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4820736
4-[methyl-[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119173060

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid (CID 119136436) is 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid is C=C1c2ccccc2C(=O)N1CC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid?
The InChIKey is KPGNQSXONFTLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-12-6-3-4-7-13(12)16(22)18(11)10-14(19)17(2)9-5-8-15(20)21/h3-4,6-7H,1,5,8-10H2,2H3,(H,20,21).
What are the key properties of 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid?
4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119136436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).