(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid

C27H41NO11 — CID 66947967

IUPAC(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C27H41NO11/c1-16(2)13-34-25(31)37-19(7)12-28-21(24(29)30)10-20-8-9-22(38-26(32)35-14-17(3)4)23(11-20)39-27(33)36-15-18(5)6/h8-9,11,16-19,21,28H,10,12-15H2,1-7H3,(H,29,30)/t19?,21-/m0/s1
InChIKeyUKIRGFGIYMWPDL-QWAKEFERSA-N
MW555.62 g/mol
LogP4.81
Rot. Bonds15

About (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66947967) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
PubChem CID66947967
Molecular FormulaC27H41NO11
Molecular Weight555.62 g/mol
Exact Mass555.27
IUPAC Name(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C27H41NO11/c1-16(2)13-34-25(31)37-19(7)12-28-21(24(29)30)10-20-8-9-22(38-26(32)35-14-17(3)4)23(11-20)39-27(33)36-15-18(5)6/h8-9,11,16-19,21,28H,10,12-15H2,1-7H3,(H,29,30)/t19?,21-/m0/s1
InChIKeyUKIRGFGIYMWPDL-QWAKEFERSA-N
XLogP4.81
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 54.81
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-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66951177
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66946031

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid (CID 66947967) is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid is CC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)OCC(C)C.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
The InChIKey is UKIRGFGIYMWPDL-QWAKEFERSA-N. The full InChI is InChI=1S/C27H41NO11/c1-16(2)13-34-25(31)37-19(7)12-28-21(24(29)30)10-20-8-9-22(38-26(32)35-14-17(3)4)23(11-20)39-27(33)36-15-18(5)6/h8-9,11,16-19,21,28H,10,12-15H2,1-7H3,(H,29,30)/t19?,21-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 555.62 g/mol, XLogP of 4.81, 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(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66947967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).