phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C21H23NO5 — CID 2401513

IUPACphenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15(2)19(22-21(25)27-13-16-9-5-3-6-10-16)20(24)26-14-18(23)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyTXYGOOBWNJAWSR-IBGZPJMESA-N
MW369.42 g/mol
LogP3.36
Rot. Bonds8

About phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 2401513) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namephenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID2401513
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namephenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15(2)19(22-21(25)27-13-16-9-5-3-6-10-16)20(24)26-14-18(23)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyTXYGOOBWNJAWSR-IBGZPJMESA-N
XLogP3.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 2401513) is phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is TXYGOOBWNJAWSR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(2)19(22-21(25)27-13-16-9-5-3-6-10-16)20(24)26-14-18(23)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 369.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 2401513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).