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

C26H39NO10 — CID 66949824

IUPACmethyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
SMILESCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C26H39NO10/c1-8-23(28)35-18(6)13-27-20(24(29)32-7)11-19-9-10-21(36-25(30)33-14-16(2)3)22(12-19)37-26(31)34-15-17(4)5/h9-10,12,16-18,20,27H,8,11,13-15H2,1-7H3/t18?,20-/m0/s1
InChIKeyDHNHAPIBRDATBG-IJHRGXPZSA-N
MW525.60 g/mol
LogP4.04
Rot. Bonds14

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

methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate (PubChem CID 66949824) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
PubChem CID66949824
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Namemethyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
SMILESCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C26H39NO10/c1-8-23(28)35-18(6)13-27-20(24(29)32-7)11-19-9-10-21(36-25(30)33-14-16(2)3)22(12-19)37-26(31)34-15-17(4)5/h9-10,12,16-18,20,27H,8,11,13-15H2,1-7H3/t18?,20-/m0/s1
InChIKeyDHNHAPIBRDATBG-IJHRGXPZSA-N
XLogP4.04
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 54.04
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)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate
CID 66951131
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66946031
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66952056
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66951177
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
1-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66949290

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate (CID 66949824) is methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate is CCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
The InChIKey is DHNHAPIBRDATBG-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H39NO10/c1-8-23(28)35-18(6)13-27-20(24(29)32-7)11-19-9-10-21(36-25(30)33-14-16(2)3)22(12-19)37-26(31)34-15-17(4)5/h9-10,12,16-18,20,27H,8,11,13-15H2,1-7H3/t18?,20-/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate?
methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate has a molecular weight of 525.60 g/mol, XLogP of 4.04, 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(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate is sourced from PubChem (CID 66949824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).