methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate

C13H24N2O5 — CID 10039745

IUPACmethyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCCN1CCOCC1)C(C)C
InChIInChI=1S/C13H24N2O5/c1-10(2)11(12(16)18-3)14-13(17)20-9-6-15-4-7-19-8-5-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyHCWOSOQJESWXRN-NSHDSACASA-N
MW288.34 g/mol
LogP0.24
Rot. Bonds6

About methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate

methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate (PubChem CID 10039745) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate
PubChem CID10039745
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Namemethyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCCN1CCOCC1)C(C)C
InChIInChI=1S/C13H24N2O5/c1-10(2)11(12(16)18-3)14-13(17)20-9-6-15-4-7-19-8-5-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyHCWOSOQJESWXRN-NSHDSACASA-N
XLogP0.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.24
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-(2-morpholin-4-ylethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate (CID 10039745) is methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCCN1CCOCC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate?
The InChIKey is HCWOSOQJESWXRN-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O5/c1-10(2)11(12(16)18-3)14-13(17)20-9-6-15-4-7-19-8-5-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate?
methyl (2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoate has a molecular weight of 288.34 g/mol, XLogP of 0.24, 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-(2-morpholin-4-ylethoxycarbonylamino)butanoate is sourced from PubChem (CID 10039745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).