phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H21NO6 — CID 14308414

IUPACphenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-18)14(20)22-10-13(19)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,17,21)/t12-/m0/s1
InChIKeyISHVEXNWEFEZAL-LBPRGKRZSA-N
MW323.34 g/mol
LogP1.30
Rot. Bonds6

About phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 14308414) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namephenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID14308414
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Namephenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-18)14(20)22-10-13(19)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,17,21)/t12-/m0/s1
InChIKeyISHVEXNWEFEZAL-LBPRGKRZSA-N
XLogP1.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
phenacyl (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11133951
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
phenacyl (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 10253840
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
2-methylprop-2-enyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24766111
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 151938577
[(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate
CID 140870386

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 14308414) is phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ISHVEXNWEFEZAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-18)14(20)22-10-13(19)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,17,21)/t12-/m0/s1.
What are the key properties of phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 323.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 14308414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).