(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid

C27H41NO9 — CID 66948133

IUPAC(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
SMILESCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C27H41NO9/c1-7-10-13-34-27(33)35-19(6)16-28-21(24(29)30)14-20-11-12-22(36-25(31)17(4)8-2)23(15-20)37-26(32)18(5)9-3/h11-12,15,17-19,21,28H,7-10,13-14,16H2,1-6H3,(H,29,30)/t17?,18?,19?,21-/m0/s1
InChIKeyRMCNFHHUGBRIPJ-GJFGYCNFSA-N
MW523.62 g/mol
LogP4.52
Rot. Bonds16

About (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid (PubChem CID 66948133) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
PubChem CID66948133
Molecular FormulaC27H41NO9
Molecular Weight523.62 g/mol
Exact Mass523.28
IUPAC Name(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
SMILESCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C27H41NO9/c1-7-10-13-34-27(33)35-19(6)16-28-21(24(29)30)14-20-11-12-22(36-25(31)17(4)8-2)23(15-20)37-26(32)18(5)9-3/h11-12,15,17-19,21,28H,7-10,13-14,16H2,1-6H3,(H,29,30)/t17?,18?,19?,21-/m0/s1
InChIKeyRMCNFHHUGBRIPJ-GJFGYCNFSA-N
XLogP4.52
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236
(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
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66944148

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid (CID 66948133) is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid is CCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid?
The InChIKey is RMCNFHHUGBRIPJ-GJFGYCNFSA-N. The full InChI is InChI=1S/C27H41NO9/c1-7-10-13-34-27(33)35-19(6)16-28-21(24(29)30)14-20-11-12-22(36-25(31)17(4)8-2)23(15-20)37-26(32)18(5)9-3/h11-12,15,17-19,21,28H,7-10,13-14,16H2,1-6H3,(H,29,30)/t17?,18?,19?,21-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid has a molecular weight of 523.62 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66948133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).