(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid

C25H37NO11 — CID 66949320

IUPAC(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)CC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO11/c1-6-11-32-23(29)36-20-10-9-18(14-21(20)37-24(30)33-12-7-2)13-19(22(27)28)26-15-17(5)35-25(31)34-16(4)8-3/h9-10,14,16-17,19,26H,6-8,11-13,15H2,1-5H3,(H,27,28)/t16?,17?,19-/m0/s1
InChIKeyLMQUGIRHEPHQRE-TVPLGVNVSA-N
MW527.57 g/mol
LogP4.46
Rot. Bonds15

About (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid (PubChem CID 66949320) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
PubChem CID66949320
Molecular FormulaC25H37NO11
Molecular Weight527.57 g/mol
Exact Mass527.24
IUPAC Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)CC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO11/c1-6-11-32-23(29)36-20-10-9-18(14-21(20)37-24(30)33-12-7-2)13-19(22(27)28)26-15-17(5)35-25(31)34-16(4)8-3/h9-10,14,16-17,19,26H,6-8,11-13,15H2,1-5H3,(H,27,28)/t16?,17?,19-/m0/s1
InChIKeyLMQUGIRHEPHQRE-TVPLGVNVSA-N
XLogP4.46
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
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)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453
(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66944082
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(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-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid (CID 66949320) is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid is CCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)CC)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
The InChIKey is LMQUGIRHEPHQRE-TVPLGVNVSA-N. The full InChI is InChI=1S/C25H37NO11/c1-6-11-32-23(29)36-20-10-9-18(14-21(20)37-24(30)33-12-7-2)13-19(22(27)28)26-15-17(5)35-25(31)34-16(4)8-3/h9-10,14,16-17,19,26H,6-8,11-13,15H2,1-5H3,(H,27,28)/t16?,17?,19-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid has a molecular weight of 527.57 g/mol, XLogP of 4.46, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66949320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).