2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid

C16H18N2O5 — CID 119197989

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-10(2)18(9-14(20)21)13(19)7-8-17-15(22)11-5-3-4-6-12(11)16(17)23/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyATCPZMKFWDXQRI-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.99
Rot. Bonds6

About 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid

2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 119197989) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
PubChem CID119197989
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-10(2)18(9-14(20)21)13(19)7-8-17-15(22)11-5-3-4-6-12(11)16(17)23/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyATCPZMKFWDXQRI-UHFFFAOYSA-N
XLogP0.99
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-oxo-1-pyridinyl)propanoyl-propan-2-ylamino]acetic acid
CID 60832892
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119199928
2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
CID 119197950
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669
2-[3-phenylpentanoyl(propan-2-yl)amino]acetic acid
CID 119198466
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
2-[(1-methyl-6-oxopyridine-2-carbonyl)-propan-2-ylamino]acetic acid
CID 120518350
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219033
N-[2-(tert-butylamino)-2-oxoethyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 9193681
3-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-N-methylpropanamide
CID 94626265
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid (CID 119197989) is 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is ATCPZMKFWDXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10(2)18(9-14(20)21)13(19)7-8-17-15(22)11-5-3-4-6-12(11)16(17)23/h3-6,10H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid?
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 318.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119197989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).