(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid

C28H43NO11 — CID 66947813

IUPAC(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
SMILESCC(CN[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O)OC(=O)OCC(C)(C)C
InChIInChI=1S/C28H43NO11/c1-17(36-23(32)35-16-26(2,3)4)15-29-19(22(30)31)13-18-11-12-20(37-24(33)39-27(5,6)7)21(14-18)38-25(34)40-28(8,9)10/h11-12,14,17,19,29H,13,15-16H2,1-10H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyXHKXDEUDYYQMPC-NNBQYGFHSA-N
MW569.65 g/mol
LogP5.49
Rot. Bonds10

About (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66947813) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
PubChem CID66947813
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
SMILESCC(CN[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O)OC(=O)OCC(C)(C)C
InChIInChI=1S/C28H43NO11/c1-17(36-23(32)35-16-26(2,3)4)15-29-19(22(30)31)13-18-11-12-20(37-24(33)39-27(5,6)7)21(14-18)38-25(34)40-28(8,9)10/h11-12,14,17,19,29H,13,15-16H2,1-10H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyXHKXDEUDYYQMPC-NNBQYGFHSA-N
XLogP5.49
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.49
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(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66944082
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid
CID 66947020
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid
CID 66950642
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66946031
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid
CID 66947055
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949009
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (CID 66947813) is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid is CC(CN[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O)OC(=O)OCC(C)(C)C.
What is the InChIKey of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?
The InChIKey is XHKXDEUDYYQMPC-NNBQYGFHSA-N. The full InChI is InChI=1S/C28H43NO11/c1-17(36-23(32)35-16-26(2,3)4)15-29-19(22(30)31)13-18-11-12-20(37-24(33)39-27(5,6)7)21(14-18)38-25(34)40-28(8,9)10/h11-12,14,17,19,29H,13,15-16H2,1-10H3,(H,30,31)/t17?,19-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.49, 10 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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66947813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).