[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate

C23H25NO4 — CID 8748933

IUPAC[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C23H25NO4/c1-3-9-20(17-10-5-4-6-11-17)24-22(25)16(2)28-23(26)19-14-18-12-7-8-13-21(18)27-15-19/h4-8,10-14,16,20H,3,9,15H2,1-2H3,(H,24,25)/t16-,20+/m0/s1
InChIKeyBWJGSMPYBVDIMM-OXJNMPFZSA-N
MW379.46 g/mol
LogP4.05
Rot. Bonds7

About [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate

[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 8748933) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate
PubChem CID8748933
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C23H25NO4/c1-3-9-20(17-10-5-4-6-11-17)24-22(25)16(2)28-23(26)19-14-18-12-7-8-13-21(18)27-15-19/h4-8,10-14,16,20H,3,9,15H2,1-2H3,(H,24,25)/t16-,20+/m0/s1
InChIKeyBWJGSMPYBVDIMM-OXJNMPFZSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate (CID 8748933) is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate is CCC[C@@H](NC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is BWJGSMPYBVDIMM-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-9-20(17-10-5-4-6-11-17)24-22(25)16(2)28-23(26)19-14-18-12-7-8-13-21(18)27-15-19/h4-8,10-14,16,20H,3,9,15H2,1-2H3,(H,24,25)/t16-,20+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate?
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8748933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).