methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate

C17H19BrN2O5 — CID 99788746

IUPACmethyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
SMILESCC[C@@H](C(=O)OC)N(C)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H19BrN2O5/c1-4-13(17(24)25-3)19(2)14(21)7-8-20-15(22)11-6-5-10(18)9-12(11)16(20)23/h5-6,9,13H,4,7-8H2,1-3H3/t13-/m0/s1
InChIKeyHUMBIBNYRNYCNA-ZDUSSCGKSA-N
MW411.25 g/mol
LogP1.85
Rot. Bonds6

About methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate

methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate (PubChem CID 99788746) has the molecular formula C17H19BrN2O5 and a molecular weight of 411.25 g/mol. Its IUPAC name is methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
PubChem CID99788746
Molecular FormulaC17H19BrN2O5
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Namemethyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
SMILESCC[C@@H](C(=O)OC)N(C)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H19BrN2O5/c1-4-13(17(24)25-3)19(2)14(21)7-8-20-15(22)11-6-5-10(18)9-12(11)16(20)23/h5-6,9,13H,4,7-8H2,1-3H3/t13-/m0/s1
InChIKeyHUMBIBNYRNYCNA-ZDUSSCGKSA-N
XLogP1.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25353996
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 55376995
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 55395254
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate?
The IUPAC name of methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate (CID 99788746) is methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate?
The canonical SMILES for methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate is CC[C@@H](C(=O)OC)N(C)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate?
The InChIKey is HUMBIBNYRNYCNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19BrN2O5/c1-4-13(17(24)25-3)19(2)14(21)7-8-20-15(22)11-6-5-10(18)9-12(11)16(20)23/h5-6,9,13H,4,7-8H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate?
methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate has a molecular weight of 411.25 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate is sourced from PubChem (CID 99788746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).