[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate

C22H31NO10 — CID 91025877

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1
InChIInChI=1S/C22H31NO10/c1-5-8-19(24)31-14(4)13-30-20(25)16(23)11-15-9-10-17(32-21(26)28-6-2)18(12-15)33-22(27)29-7-3/h9-10,12,14,16H,5-8,11,13,23H2,1-4H3/t14-,16-/m0/s1
InChIKeyVVMWRQMBUCIAIC-HOCLYGCPSA-N
MW469.49 g/mol
LogP2.90
Rot. Bonds12

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate (PubChem CID 91025877) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
PubChem CID91025877
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1
InChIInChI=1S/C22H31NO10/c1-5-8-19(24)31-14(4)13-30-20(25)16(23)11-15-9-10-17(32-21(26)28-6-2)18(12-15)33-22(27)29-7-3/h9-10,12,14,16H,5-8,11,13,23H2,1-4H3/t14-,16-/m0/s1
InChIKeyVVMWRQMBUCIAIC-HOCLYGCPSA-N
XLogP2.90
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 52.90
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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91315934
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91479406
[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90893801
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
CID 25066887
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91026182
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91074299
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
CID 91150842
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate
CID 91254268
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 90950197
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90808249

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate (CID 91025877) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate is CCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate?
The InChIKey is VVMWRQMBUCIAIC-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H31NO10/c1-5-8-19(24)31-14(4)13-30-20(25)16(23)11-15-9-10-17(32-21(26)28-6-2)18(12-15)33-22(27)29-7-3/h9-10,12,14,16H,5-8,11,13,23H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate has a molecular weight of 469.49 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate is sourced from PubChem (CID 91025877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).