ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

C21H24N2O5 — CID 12628842

IUPACethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-2-27-19(24)14-22-20(25)18(13-16-9-5-3-6-10-16)23-21(26)28-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVJZPGAICPGGHTL-SFHVURJKSA-N
MW384.43 g/mol
LogP2.20
Rot. Bonds9

About ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (PubChem CID 12628842) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
PubChem CID12628842
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-2-27-19(24)14-22-20(25)18(13-16-9-5-3-6-10-16)23-21(26)28-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVJZPGAICPGGHTL-SFHVURJKSA-N
XLogP2.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (CID 12628842) is ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The InChIKey is VJZPGAICPGGHTL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-2-27-19(24)14-22-20(25)18(13-16-9-5-3-6-10-16)23-21(26)28-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate has a molecular weight of 384.43 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 12628842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).