propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate

C24H31N3O5 — CID 71695622

IUPACpropan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC(C)C)n2c1COCC2)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-19(17-9-7-6-8-10-17)26-22(28)18-13-20(27-11-12-31-14-21(18)27)23(29)25-16(4)24(30)32-15(2)3/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,25,29)(H,26,28)/t16-,19+/m0/s1
InChIKeyLYLKAPUONOAPHA-QFBILLFUSA-N
MW441.53 g/mol
LogP2.97
Rot. Bonds8

About propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate

propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate (PubChem CID 71695622) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate
PubChem CID71695622
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namepropan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC(C)C)n2c1COCC2)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-19(17-9-7-6-8-10-17)26-22(28)18-13-20(27-11-12-31-14-21(18)27)23(29)25-16(4)24(30)32-15(2)3/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,25,29)(H,26,28)/t16-,19+/m0/s1
InChIKeyLYLKAPUONOAPHA-QFBILLFUSA-N
XLogP2.97
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate (CID 71695622) is propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate is CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC(C)C)n2c1COCC2)c1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate?
The InChIKey is LYLKAPUONOAPHA-QFBILLFUSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-19(17-9-7-6-8-10-17)26-22(28)18-13-20(27-11-12-31-14-21(18)27)23(29)25-16(4)24(30)32-15(2)3/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3,(H,25,29)(H,26,28)/t16-,19+/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate?
propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate has a molecular weight of 441.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate is sourced from PubChem (CID 71695622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).