[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H25NO6 — CID 139066694

IUPAC[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-12(19-17(22)25-18(3,4)5)15(20)24-13(2)16(21)23-11-14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyPPOLNFFHDPTOHW-STQMWFEESA-N
MW351.40 g/mol
LogP2.57
Rot. Bonds6

About [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 139066694) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID139066694
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-12(19-17(22)25-18(3,4)5)15(20)24-13(2)16(21)23-11-14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyPPOLNFFHDPTOHW-STQMWFEESA-N
XLogP2.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 1581888
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N-carbobenzyloxyalanine
CID 736104
N-Carbobenzyloxy-D-serine-beta-lactone
CID 489183
N-Carbobenzoyl-DL-valine
CID 97743
N-Cbz-d-alanine
CID 70832
N-alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester
CID 7010515
benzyl N-(2-oxooxolan-3-yl)carbamate
CID 301122
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 90234
Methyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 294932
Methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)acetate
CID 4432220
Methyl 2-(2-(((benzyloxy)carbonyl)amino)acetamido)acetate
CID 297850

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 139066694) is [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PPOLNFFHDPTOHW-STQMWFEESA-N. The full InChI is InChI=1S/C18H25NO6/c1-12(19-17(22)25-18(3,4)5)15(20)24-13(2)16(21)23-11-14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,19,22)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 351.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 139066694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).