methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C14H19NO5 — CID 77177528

IUPACmethyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(C)CO
InChIInChI=1S/C14H19NO5/c1-10(8-16)12(13(17)19-2)15-14(18)20-9-11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H,15,18)
InChIKeyQOIPAMSLNTTZPF-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.08
Rot. Bonds6

About methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 77177528) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID77177528
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(C)CO
InChIInChI=1S/C14H19NO5/c1-10(8-16)12(13(17)19-2)15-14(18)20-9-11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H,15,18)
InChIKeyQOIPAMSLNTTZPF-UHFFFAOYSA-N
XLogP1.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252
methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 140641773
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 77177528) is methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(NC(=O)OCc1ccccc1)C(C)CO.
What is the InChIKey of methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is QOIPAMSLNTTZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10(8-16)12(13(17)19-2)15-14(18)20-9-11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H,15,18).
What are the key properties of methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 281.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 77177528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).