[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C23H24N2O5 — CID 8991687

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)Oc2ccccc21
InChIInChI=1S/C23H24N2O5/c1-14(22(27)24-18-11-10-16-6-5-7-17(16)12-18)29-23(28)21-13-25(15(2)26)19-8-3-4-9-20(19)30-21/h3-4,8-12,14,21H,5-7,13H2,1-2H3,(H,24,27)/t14-,21+/m0/s1
InChIKeyRERYYUNBDAMPAW-LHSJRXKWSA-N
MW408.45 g/mol
LogP2.86
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 8991687) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID8991687
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)Oc2ccccc21
InChIInChI=1S/C23H24N2O5/c1-14(22(27)24-18-11-10-16-6-5-7-17(16)12-18)29-23(28)21-13-25(15(2)26)19-8-3-4-9-20(19)30-21/h3-4,8-12,14,21H,5-7,13H2,1-2H3,(H,24,27)/t14-,21+/m0/s1
InChIKeyRERYYUNBDAMPAW-LHSJRXKWSA-N
XLogP2.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 8991687) is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CC(=O)N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)Oc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is RERYYUNBDAMPAW-LHSJRXKWSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(22(27)24-18-11-10-16-6-5-7-17(16)12-18)29-23(28)21-13-25(15(2)26)19-8-3-4-9-20(19)30-21/h3-4,8-12,14,21H,5-7,13H2,1-2H3,(H,24,27)/t14-,21+/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 8991687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).