methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate

C14H22N2O5 — CID 54042402

IUPACmethyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cc(C(C)C)no1)C(C)C
InChIInChI=1S/C14H22N2O5/c1-8(2)11-6-10(21-16-11)7-20-14(18)15-12(9(3)4)13(17)19-5/h6,8-9,12H,7H2,1-5H3,(H,15,18)/t12-/m0/s1
InChIKeyLNGJRYFQRAOHSS-LBPRGKRZSA-N
MW298.34 g/mol
LogP2.22
Rot. Bonds6

About methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate

methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate (PubChem CID 54042402) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate
PubChem CID54042402
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Namemethyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cc(C(C)C)no1)C(C)C
InChIInChI=1S/C14H22N2O5/c1-8(2)11-6-10(21-16-11)7-20-14(18)15-12(9(3)4)13(17)19-5/h6,8-9,12H,7H2,1-5H3,(H,15,18)/t12-/m0/s1
InChIKeyLNGJRYFQRAOHSS-LBPRGKRZSA-N
XLogP2.22
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate (CID 54042402) is methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)OCc1cc(C(C)C)no1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate?
The InChIKey is LNGJRYFQRAOHSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-8(2)11-6-10(21-16-11)7-20-14(18)15-12(9(3)4)13(17)19-5/h6,8-9,12H,7H2,1-5H3,(H,15,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate?
methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate has a molecular weight of 298.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 54042402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).