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

C17H20N2O5 — CID 164875754

IUPACcyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C17H20N2O5/c1-17(2,3)24-16(22)19-13(15(21)23-10-9-18)11-14(20)12-7-5-4-6-8-12/h4-8,13H,10-11H2,1-3H3,(H,19,22)
InChIKeyNGCNPCKHEJEXSL-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.22
Rot. Bonds6

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

cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 164875754) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namecyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
PubChem CID164875754
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namecyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C17H20N2O5/c1-17(2,3)24-16(22)19-13(15(21)23-10-9-18)11-14(20)12-7-5-4-6-8-12/h4-8,13H,10-11H2,1-3H3,(H,19,22)
InChIKeyNGCNPCKHEJEXSL-UHFFFAOYSA-N
XLogP2.22
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14308414
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 101256982
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate (CID 164875754) is cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate is CC(C)(C)OC(=O)NC(CC(=O)c1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is NGCNPCKHEJEXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-17(2,3)24-16(22)19-13(15(21)23-10-9-18)11-14(20)12-7-5-4-6-8-12/h4-8,13H,10-11H2,1-3H3,(H,19,22).
What are the key properties of cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 332.36 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 cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 164875754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).