(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid

C28H43NO11 — CID 66949009

IUPAC(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-21-13-12-19(15-22(21)38-26(34)40-28(8,9)11-2)14-20(23(30)31)29-16-18(5)36-24(32)35-17(3)4/h12-13,15,17-18,20,29H,10-11,14,16H2,1-9H3,(H,30,31)/t18?,20-/m0/s1
InChIKeyOPBKMKWGDCQWRK-IJHRGXPZSA-N
MW569.65 g/mol
LogP5.63
Rot. Bonds14

About (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid (PubChem CID 66949009) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
PubChem CID66949009
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-21-13-12-19(15-22(21)38-26(34)40-28(8,9)11-2)14-20(23(30)31)29-16-18(5)36-24(32)35-17(3)4/h12-13,15,17-18,20,29H,10-11,14,16H2,1-9H3,(H,30,31)/t18?,20-/m0/s1
InChIKeyOPBKMKWGDCQWRK-IJHRGXPZSA-N
XLogP5.63
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.63
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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66946680
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66951079
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66952056
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate
CID 66951366
(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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947813
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66946101
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid
CID 66950642
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid (CID 66949009) is (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid is CCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OC(C)(C)CC.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?
The InChIKey is OPBKMKWGDCQWRK-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-21-13-12-19(15-22(21)38-26(34)40-28(8,9)11-2)14-20(23(30)31)29-16-18(5)36-24(32)35-17(3)4/h12-13,15,17-18,20,29H,10-11,14,16H2,1-9H3,(H,30,31)/t18?,20-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.63, 14 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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66949009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).