methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

C23H23N3O7 — CID 11247987

IUPACmethyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O7/c1-14(24-23(31)33-13-16-9-5-4-6-10-16)19(27)25(15(2)22(30)32-3)26-20(28)17-11-7-8-12-18(17)21(26)29/h4-12,14-15H,13H2,1-3H3,(H,24,31)/t14-,15+/m0/s1
InChIKeyDOKFFBRZYDBAJG-LSDHHAIUSA-N
MW453.45 g/mol
LogP1.90
Rot. Bonds7

About methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 11247987) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID11247987
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Namemethyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O7/c1-14(24-23(31)33-13-16-9-5-4-6-10-16)19(27)25(15(2)22(30)32-3)26-20(28)17-11-7-8-12-18(17)21(26)29/h4-12,14-15H,13H2,1-3H3,(H,24,31)/t14-,15+/m0/s1
InChIKeyDOKFFBRZYDBAJG-LSDHHAIUSA-N
XLogP1.90
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 11247987) is methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is COC(=O)[C@@H](C)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is DOKFFBRZYDBAJG-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-14(24-23(31)33-13-16-9-5-4-6-10-16)19(27)25(15(2)22(30)32-3)26-20(28)17-11-7-8-12-18(17)21(26)29/h4-12,14-15H,13H2,1-3H3,(H,24,31)/t14-,15+/m0/s1.
What are the key properties of methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 453.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1,3-dioxoisoindol-2-yl)-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 11247987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).