benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate

C25H27NO4 — CID 86751289

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26-22(23(27)29-17-18-9-5-4-6-10-18)16-19-13-14-20-11-7-8-12-21(20)15-19/h4-15,22H,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyXUAQTFLBCGPXSZ-QFIPXVFZSA-N
MW405.49 g/mol
LogP5.02
Rot. Bonds6

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate (PubChem CID 86751289) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
PubChem CID86751289
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26-22(23(27)29-17-18-9-5-4-6-10-18)16-19-13-14-20-11-7-8-12-21(20)15-19/h4-15,22H,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyXUAQTFLBCGPXSZ-QFIPXVFZSA-N
XLogP5.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 152848453
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate (CID 86751289) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate?
The InChIKey is XUAQTFLBCGPXSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26-22(23(27)29-17-18-9-5-4-6-10-18)16-19-13-14-20-11-7-8-12-21(20)15-19/h4-15,22H,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate has a molecular weight of 405.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 86751289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).