ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate

C26H30N2O5 — CID 40849661

IUPACethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O5/c1-3-33-24(30)17-22(19-14-12-18(2)13-15-19)27-23(29)11-5-4-8-16-28-25(31)20-9-6-7-10-21(20)26(28)32/h6-7,9-10,12-15,22H,3-5,8,11,16-17H2,1-2H3,(H,27,29)/t22-/m1/s1
InChIKeyKSKFCDWMPQAYOA-JOCHJYFZSA-N
MW450.54 g/mol
LogP3.96
Rot. Bonds11

About ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate

ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate (PubChem CID 40849661) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
PubChem CID40849661
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nameethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O5/c1-3-33-24(30)17-22(19-14-12-18(2)13-15-19)27-23(29)11-5-4-8-16-28-25(31)20-9-6-7-10-21(20)26(28)32/h6-7,9-10,12-15,22H,3-5,8,11,16-17H2,1-2H3,(H,27,29)/t22-/m1/s1
InChIKeyKSKFCDWMPQAYOA-JOCHJYFZSA-N
XLogP3.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
4-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-phenylpropyl]butanamide
CID 92685405
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
4-(1,3-dioxoisoindol-2-yl)-N-(1-phenylbutyl)butanamide
CID 17477366
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate
CID 124528032
N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132661233
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate (CID 40849661) is ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate is CCOC(=O)C[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate?
The InChIKey is KSKFCDWMPQAYOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-33-24(30)17-22(19-14-12-18(2)13-15-19)27-23(29)11-5-4-8-16-28-25(31)20-9-6-7-10-21(20)26(28)32/h6-7,9-10,12-15,22H,3-5,8,11,16-17H2,1-2H3,(H,27,29)/t22-/m1/s1.
What are the key properties of ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate?
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate has a molecular weight of 450.54 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 40849661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).