ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate

C18H27NO6 — CID 57206413

IUPACethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C18H27NO6/c1-5-24-16(21)15(19-17(22)25-18(2,3)4)14(20)12-23-11-13-9-7-6-8-10-13/h6-10,14-15,20H,5,11-12H2,1-4H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyTWKXTJDVHNTIGQ-GJZGRUSLSA-N
MW353.42 g/mol
LogP2.02
Rot. Bonds8

About ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate

ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate (PubChem CID 57206413) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate
PubChem CID57206413
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Nameethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C18H27NO6/c1-5-24-16(21)15(19-17(22)25-18(2,3)4)14(20)12-23-11-13-9-7-6-8-10-13/h6-10,14-15,20H,5,11-12H2,1-4H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyTWKXTJDVHNTIGQ-GJZGRUSLSA-N
XLogP2.02
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate (CID 57206413) is ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)COCc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate?
The InChIKey is TWKXTJDVHNTIGQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27NO6/c1-5-24-16(21)15(19-17(22)25-18(2,3)4)14(20)12-23-11-13-9-7-6-8-10-13/h6-10,14-15,20H,5,11-12H2,1-4H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate?
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate has a molecular weight of 353.42 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate is sourced from PubChem (CID 57206413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).