methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate

C25H27NO4 — CID 10237764

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccc3ccccc23)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26-22(23(27)29-4)16-17-12-14-19(15-13-17)21-11-7-9-18-8-5-6-10-20(18)21/h5-15,22H,16H2,1-4H3,(H,26,28)/t22-/m0/s1
InChIKeyURFUEIGCCAZEGV-QFIPXVFZSA-N
MW405.49 g/mol
LogP5.12
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate (PubChem CID 10237764) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate
PubChem CID10237764
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccc3ccccc23)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26-22(23(27)29-4)16-17-12-14-19(15-13-17)21-11-7-9-18-8-5-6-10-20(18)21/h5-15,22H,16H2,1-4H3,(H,26,28)/t22-/m0/s1
InChIKeyURFUEIGCCAZEGV-QFIPXVFZSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate (CID 10237764) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2cccc3ccccc23)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate?
The InChIKey is URFUEIGCCAZEGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26-22(23(27)29-4)16-17-12-14-19(15-13-17)21-11-7-9-18-8-5-6-10-20(18)21/h5-15,22H,16H2,1-4H3,(H,26,28)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate has a molecular weight of 405.49 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-naphthalen-1-ylphenyl)propanoate is sourced from PubChem (CID 10237764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).