ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate

C15H20N2O5 — CID 86743096

IUPACethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(C)(NC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O5/c1-4-21-13(19)15(3,16-11(2)18)17-14(20)22-10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyVDJGZUVUBFWEJE-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.33
Rot. Bonds6

About ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate

ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 86743096) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID86743096
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(C)(NC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O5/c1-4-21-13(19)15(3,16-11(2)18)17-14(20)22-10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H,16,18)(H,17,20)
InChIKeyVDJGZUVUBFWEJE-UHFFFAOYSA-N
XLogP1.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
benzyl 2-acetamido-2,2-dichloroacetate
CID 146409360
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate (CID 86743096) is ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(C)(NC(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is VDJGZUVUBFWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-21-13(19)15(3,16-11(2)18)17-14(20)22-10-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3,(H,16,18)(H,17,20).
What are the key properties of ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate?
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 308.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 86743096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).