ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C15H21NO5 — CID 57331908

IUPACethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)O
InChIInChI=1S/C15H21NO5/c1-4-20-13(17)12(15(2,3)19)16-14(18)21-10-11-8-6-5-7-9-11/h5-9,12,19H,4,10H2,1-3H3,(H,16,18)
InChIKeyFHOURYWGRGCVJL-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.62
Rot. Bonds6

About ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 57331908) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID57331908
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)O
InChIInChI=1S/C15H21NO5/c1-4-20-13(17)12(15(2,3)19)16-14(18)21-10-11-8-6-5-7-9-11/h5-9,12,19H,4,10H2,1-3H3,(H,16,18)
InChIKeyFHOURYWGRGCVJL-UHFFFAOYSA-N
XLogP1.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
CID 10497026
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 57331908) is ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)O.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is FHOURYWGRGCVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-20-13(17)12(15(2,3)19)16-14(18)21-10-11-8-6-5-7-9-11/h5-9,12,19H,4,10H2,1-3H3,(H,16,18).
What are the key properties of ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 295.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 57331908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).