methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C14H19NO4 — CID 12675847

IUPACmethyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C14H19NO4/c1-10(2)12(13(16)18-3)15-14(17)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)
InChIKeyLKTVCURTNIUHBH-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.11
Rot. Bonds5

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

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 12675847) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID12675847
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C14H19NO4/c1-10(2)12(13(16)18-3)15-14(17)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)
InChIKeyLKTVCURTNIUHBH-UHFFFAOYSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 12675847) is methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LKTVCURTNIUHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(2)12(13(16)18-3)15-14(17)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 265.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 12675847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).