methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate

C19H25NO10 — CID 66945951

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
SMILESCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)OC
InChIInChI=1S/C19H25NO10/c1-5-15(21)28-9-8-19(20,16(22)25-2)11-12-6-7-13(29-17(23)26-3)14(10-12)30-18(24)27-4/h6-7,10H,5,8-9,11,20H2,1-4H3/t19-/m1/s1
InChIKeyOOZCSDBCCUBLQA-LJQANCHMSA-N
MW427.41 g/mol
LogP1.73
Rot. Bonds9

About methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate

methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate (PubChem CID 66945951) has the molecular formula C19H25NO10 and a molecular weight of 427.41 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
PubChem CID66945951
Molecular FormulaC19H25NO10
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
SMILESCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)OC
InChIInChI=1S/C19H25NO10/c1-5-15(21)28-9-8-19(20,16(22)25-2)11-12-6-7-13(29-17(23)26-3)14(10-12)30-18(24)27-4/h6-7,10H,5,8-9,11,20H2,1-4H3/t19-/m1/s1
InChIKeyOOZCSDBCCUBLQA-LJQANCHMSA-N
XLogP1.73
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66948100
[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate
CID 66945813
[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66948073
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944833
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate (CID 66945951) is methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate is CCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
The InChIKey is OOZCSDBCCUBLQA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25NO10/c1-5-15(21)28-9-8-19(20,16(22)25-2)11-12-6-7-13(29-17(23)26-3)14(10-12)30-18(24)27-4/h6-7,10H,5,8-9,11,20H2,1-4H3/t19-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate?
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate has a molecular weight of 427.41 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate is sourced from PubChem (CID 66945951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).