(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C19H27NO6 — CID 122703485

IUPAC(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(OC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-13(20(6)18(23)26-19(3,4)5)16(21)25-14(2)17(22)24-12-15-10-8-7-9-11-15/h7-11,13-14H,12H2,1-6H3/t13-,14?/m0/s1
InChIKeyLHANCLGSAZHRQU-LSLKUGRBSA-N
MW365.43 g/mol
LogP2.92
Rot. Bonds6

About (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 122703485) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID122703485
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(OC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-13(20(6)18(23)26-19(3,4)5)16(21)25-14(2)17(22)24-12-15-10-8-7-9-11-15/h7-11,13-14H,12H2,1-6H3/t13-,14?/m0/s1
InChIKeyLHANCLGSAZHRQU-LSLKUGRBSA-N
XLogP2.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
benzyl (2R)-2-[chlorosulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920145
4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
CID 175009272
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
CID 126712426

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 122703485) is (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(OC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is LHANCLGSAZHRQU-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H27NO6/c1-13(20(6)18(23)26-19(3,4)5)16(21)25-14(2)17(22)24-12-15-10-8-7-9-11-15/h7-11,13-14H,12H2,1-6H3/t13-,14?/m0/s1.
What are the key properties of (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 365.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 122703485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).