[(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate

C23H24N2O9 — CID 134924870

IUPAC[(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate
SMILESCOC(=O)C(NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C23H24N2O9/c1-15(26)34-20(22(29)31-2)25-19(27)18(14-32-21(28)17-11-7-4-8-12-17)24-23(30)33-13-16-9-5-3-6-10-16/h3-12,18,20H,13-14H2,1-2H3,(H,24,30)(H,25,27)/t18-,20?/m0/s1
InChIKeyADZTYDLQMWKDPJ-LROBGIAVSA-N
MW472.45 g/mol
LogP1.32
Rot. Bonds10

About [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate

[(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate (PubChem CID 134924870) has the molecular formula C23H24N2O9 and a molecular weight of 472.45 g/mol. Its IUPAC name is [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate
PubChem CID134924870
Molecular FormulaC23H24N2O9
Molecular Weight472.45 g/mol
Exact Mass472.15
IUPAC Name[(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate
SMILESCOC(=O)C(NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C23H24N2O9/c1-15(26)34-20(22(29)31-2)25-19(27)18(14-32-21(28)17-11-7-4-8-12-17)24-23(30)33-13-16-9-5-3-6-10-16/h3-12,18,20H,13-14H2,1-2H3,(H,24,30)(H,25,27)/t18-,20?/m0/s1
InChIKeyADZTYDLQMWKDPJ-LROBGIAVSA-N
XLogP1.32
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
The IUPAC name of [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate (CID 134924870) is [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate.
What is the SMILES notation for [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
The canonical SMILES for [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate is COC(=O)C(NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OCc1ccccc1)OC(C)=O.
What is the InChIKey of [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
The InChIKey is ADZTYDLQMWKDPJ-LROBGIAVSA-N. The full InChI is InChI=1S/C23H24N2O9/c1-15(26)34-20(22(29)31-2)25-19(27)18(14-32-21(28)17-11-7-4-8-12-17)24-23(30)33-13-16-9-5-3-6-10-16/h3-12,18,20H,13-14H2,1-2H3,(H,24,30)(H,25,27)/t18-,20?/m0/s1.
What are the key properties of [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
[(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate has a molecular weight of 472.45 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(1-acetyloxy-2-methoxy-2-oxoethyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate is sourced from PubChem (CID 134924870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).