methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate

C16H21NO5 — CID 15234705

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-12(14(19)21-4)10-13(18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyXJTLAFARPRUEMI-LBPRGKRZSA-N
MW307.35 g/mol
LogP2.33
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 15234705) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
PubChem CID15234705
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-12(14(19)21-4)10-13(18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyXJTLAFARPRUEMI-LBPRGKRZSA-N
XLogP2.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate (CID 15234705) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate is COC(=O)[C@H](CC(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is XJTLAFARPRUEMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-12(14(19)21-4)10-13(18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 307.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 15234705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).