methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate

C24H35NO10 — CID 66950685

IUPACmethyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)CC)C(=O)OC)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO10/c1-6-11-31-23(28)34-19-10-9-17(14-20(19)35-24(29)32-12-7-2)13-18(22(27)30-5)25-15-16(4)33-21(26)8-3/h9-10,14,16,18,25H,6-8,11-13,15H2,1-5H3/t16?,18-/m0/s1
InChIKeyLDHBIFDNRNHRFP-DAFXYXGESA-N
MW497.54 g/mol
LogP3.55
Rot. Bonds14

About methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate

methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate (PubChem CID 66950685) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
PubChem CID66950685
Molecular FormulaC24H35NO10
Molecular Weight497.54 g/mol
Exact Mass497.23
IUPAC Namemethyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)CC)C(=O)OC)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO10/c1-6-11-31-23(28)34-19-10-9-17(14-20(19)35-24(29)32-12-7-2)13-18(22(27)30-5)25-15-16(4)33-21(26)8-3/h9-10,14,16,18,25H,6-8,11-13,15H2,1-5H3/t16?,18-/m0/s1
InChIKeyLDHBIFDNRNHRFP-DAFXYXGESA-N
XLogP3.55
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 53.55
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'}

Analyze methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
1-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66949290
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
CID 66948525
1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66951815
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate (CID 66950685) is methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate is CCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)CC)C(=O)OC)cc1OC(=O)OCCC.
What is the InChIKey of methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
The InChIKey is LDHBIFDNRNHRFP-DAFXYXGESA-N. The full InChI is InChI=1S/C24H35NO10/c1-6-11-31-23(28)34-19-10-9-17(14-20(19)35-24(29)32-12-7-2)13-18(22(27)30-5)25-15-16(4)33-21(26)8-3/h9-10,14,16,18,25H,6-8,11-13,15H2,1-5H3/t16?,18-/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate has a molecular weight of 497.54 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate is sourced from PubChem (CID 66950685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).