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

C26H39NO11 — CID 66946137

IUPAC(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)CC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C26H39NO11/c1-6-11-33-24(30)37-21-10-9-19(14-22(21)38-25(31)34-12-7-2)13-20(23(28)29)27-15-18(5)36-26(32)35-16-17(4)8-3/h9-10,14,17-18,20,27H,6-8,11-13,15-16H2,1-5H3,(H,28,29)/t17?,18?,20-/m0/s1
InChIKeyLRIRJUAIQISQPM-QLOJAFMTSA-N
MW541.59 g/mol
LogP4.71
Rot. Bonds16

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

(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66946137) has the molecular formula C26H39NO11 and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
PubChem CID66946137
Molecular FormulaC26H39NO11
Molecular Weight541.59 g/mol
Exact Mass541.25
IUPAC Name(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)CC)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C26H39NO11/c1-6-11-33-24(30)37-21-10-9-19(14-22(21)38-25(31)34-12-7-2)13-20(23(28)29)27-15-18(5)36-26(32)35-16-17(4)8-3/h9-10,14,17-18,20,27H,6-8,11-13,15-16H2,1-5H3,(H,28,29)/t17?,18?,20-/m0/s1
InChIKeyLRIRJUAIQISQPM-QLOJAFMTSA-N
XLogP4.71
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 54.71
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-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(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
CID 66945482
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(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-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133
(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(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid (CID 66946137) is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid is CCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)CC)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid?
The InChIKey is LRIRJUAIQISQPM-QLOJAFMTSA-N. The full InChI is InChI=1S/C26H39NO11/c1-6-11-33-24(30)37-21-10-9-19(14-22(21)38-25(31)34-12-7-2)13-20(23(28)29)27-15-18(5)36-26(32)35-16-17(4)8-3/h9-10,14,17-18,20,27H,6-8,11-13,15-16H2,1-5H3,(H,28,29)/t17?,18?,20-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 541.59 g/mol, XLogP of 4.71, 16 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-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66946137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).