[(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate

C23H20N2O7 — CID 57143675

IUPAC[(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate
SMILESC[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)OC(=O)n1c(O)ccc1O
InChIInChI=1S/C23H20N2O7/c1-13(21(28)32-23(30)25-19(26)9-10-20(25)27)24-22(29)31-12-15-6-4-8-17-16-7-3-2-5-14(16)11-18(15)17/h2-10,13,26-27H,11-12H2,1H3,(H,24,29)/t13-/m0/s1
InChIKeyPRUQELBROVGVOE-ZDUSSCGKSA-N
MW436.42 g/mol
LogP3.30
Rot. Bonds4

About [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate

[(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate (PubChem CID 57143675) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate
PubChem CID57143675
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate
SMILESC[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)OC(=O)n1c(O)ccc1O
InChIInChI=1S/C23H20N2O7/c1-13(21(28)32-23(30)25-19(26)9-10-20(25)27)24-22(29)31-12-15-6-4-8-17-16-7-3-2-5-14(16)11-18(15)17/h2-10,13,26-27H,11-12H2,1H3,(H,24,29)/t13-/m0/s1
InChIKeyPRUQELBROVGVOE-ZDUSSCGKSA-N
XLogP3.30
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate?
The IUPAC name of [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate (CID 57143675) is [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate.
What is the SMILES notation for [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate?
The canonical SMILES for [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate is C[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)OC(=O)n1c(O)ccc1O.
What is the InChIKey of [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate?
The InChIKey is PRUQELBROVGVOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-13(21(28)32-23(30)25-19(26)9-10-20(25)27)24-22(29)31-12-15-6-4-8-17-16-7-3-2-5-14(16)11-18(15)17/h2-10,13,26-27H,11-12H2,1H3,(H,24,29)/t13-/m0/s1.
What are the key properties of [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate?
[(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoyl] 2,5-dihydroxypyrrole-1-carboxylate is sourced from PubChem (CID 57143675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).