methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate

C24H24N2O4 — CID 58290142

IUPACmethyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H24N2O4/c1-29-23(27)22(26-24(28)30-17-18-8-4-2-5-9-18)16-25-21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-15,22,25H,16-17H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyZBTNQUBFFDJBEB-QFIPXVFZSA-N
MW404.47 g/mol
LogP4.23
Rot. Bonds8

About methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58290142) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID58290142
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namemethyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H24N2O4/c1-29-23(27)22(26-24(28)30-17-18-8-4-2-5-9-18)16-25-21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-15,22,25H,16-17H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyZBTNQUBFFDJBEB-QFIPXVFZSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate (CID 58290142) is methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CNc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZBTNQUBFFDJBEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-29-23(27)22(26-24(28)30-17-18-8-4-2-5-9-18)16-25-21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-15,22,25H,16-17H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 404.47 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-phenylanilino)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58290142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).