methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate

C16H19NO7 — CID 10711968

IUPACmethyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@H](COC(C)=O)OC(C)=O)c1ccccc1
InChIInChI=1S/C16H19NO7/c1-10(18)23-9-13(24-11(2)19)15(20)17-14(16(21)22-3)12-7-5-4-6-8-12/h4-8,13-14H,9H2,1-3H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyDLWBUMQUJXGJGN-UONOGXRCSA-N
MW337.33 g/mol
LogP0.51
Rot. Bonds7

About methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate

methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate (PubChem CID 10711968) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate
PubChem CID10711968
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namemethyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@H](COC(C)=O)OC(C)=O)c1ccccc1
InChIInChI=1S/C16H19NO7/c1-10(18)23-9-13(24-11(2)19)15(20)17-14(16(21)22-3)12-7-5-4-6-8-12/h4-8,13-14H,9H2,1-3H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyDLWBUMQUJXGJGN-UONOGXRCSA-N
XLogP0.51
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
methyl (2R)-2-[[(2S)-2-hydroxy-4-methylpentanoyl]amino]-2-phenylacetate
CID 10660316
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 142643304
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
CID 115624418
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
(2R)-2-(2-methoxybutanoylamino)-2-phenylacetic acid
CID 119367809

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate (CID 10711968) is methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)[C@H](COC(C)=O)OC(C)=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate?
The InChIKey is DLWBUMQUJXGJGN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO7/c1-10(18)23-9-13(24-11(2)19)15(20)17-14(16(21)22-3)12-7-5-4-6-8-12/h4-8,13-14H,9H2,1-3H3,(H,17,20)/t13-,14+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate?
methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate has a molecular weight of 337.33 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 10711968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).