benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate

C23H25N3O5 — CID 177498904

IUPACbenzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C23H25N3O5/c24-18(13-16-7-3-1-4-8-16)22(29)25-19-11-12-20(27)26(23(19)30)14-21(28)31-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15,24H2,(H,25,29)/t18-,19-/m0/s1
InChIKeyAXKXWRULDYCQOF-OALUTQOASA-N
MW423.47 g/mol
LogP0.93
Rot. Bonds8

About benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate

benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate (PubChem CID 177498904) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
PubChem CID177498904
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namebenzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C23H25N3O5/c24-18(13-16-7-3-1-4-8-16)22(29)25-19-11-12-20(27)26(23(19)30)14-21(28)31-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15,24H2,(H,25,29)/t18-,19-/m0/s1
InChIKeyAXKXWRULDYCQOF-OALUTQOASA-N
XLogP0.93
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The IUPAC name of benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate (CID 177498904) is benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate is N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The InChIKey is AXKXWRULDYCQOF-OALUTQOASA-N. The full InChI is InChI=1S/C23H25N3O5/c24-18(13-16-7-3-1-4-8-16)22(29)25-19-11-12-20(27)26(23(19)30)14-21(28)31-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15,24H2,(H,25,29)/t18-,19-/m0/s1.
What are the key properties of benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate has a molecular weight of 423.47 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate is sourced from PubChem (CID 177498904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).