methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate

C18H27NO4 — CID 10687240

IUPACmethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
SMILESCOC(=O)CC(C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-13(11-16(20)22-5)19-15(17(21)23-18(2,3)4)12-14-9-7-6-8-10-14/h6-10,13,15,19H,11-12H2,1-5H3/t13?,15-/m0/s1
InChIKeyMTJIRROBJSQOFG-WUJWULDRSA-N
MW321.42 g/mol
LogP2.48
Rot. Bonds7

About methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate

methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate (PubChem CID 10687240) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
PubChem CID10687240
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
SMILESCOC(=O)CC(C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-13(11-16(20)22-5)19-15(17(21)23-18(2,3)4)12-14-9-7-6-8-10-14/h6-10,13,15,19H,11-12H2,1-5H3/t13?,15-/m0/s1
InChIKeyMTJIRROBJSQOFG-WUJWULDRSA-N
XLogP2.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate with MolForge

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Related Compounds

tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate
CID 100959153
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate?
The IUPAC name of methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate (CID 10687240) is methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate?
The canonical SMILES for methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate is COC(=O)CC(C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate?
The InChIKey is MTJIRROBJSQOFG-WUJWULDRSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(11-16(20)22-5)19-15(17(21)23-18(2,3)4)12-14-9-7-6-8-10-14/h6-10,13,15,19H,11-12H2,1-5H3/t13?,15-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate?
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate has a molecular weight of 321.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate is sourced from PubChem (CID 10687240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).