cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C19H18N2O4 — CID 24313

IUPACcyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESN#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c20-11-12-24-18(22)17(13-15-7-3-1-4-8-15)21-19(23)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)/t17-/m0/s1
InChIKeyQDAFQGLLNQPQAT-KRWDZBQOSA-N
MW338.36 g/mol
LogP2.59
Rot. Bonds7

About cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 24313) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID24313
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namecyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESN#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c20-11-12-24-18(22)17(13-15-7-3-1-4-8-15)21-19(23)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)/t17-/m0/s1
InChIKeyQDAFQGLLNQPQAT-KRWDZBQOSA-N
XLogP2.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 24313) is cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is N#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QDAFQGLLNQPQAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O4/c20-11-12-24-18(22)17(13-15-7-3-1-4-8-15)21-19(23)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)/t17-/m0/s1.
What are the key properties of cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 338.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 24313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).