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

C24H35NO10 — CID 66945891

IUPAC(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
SMILESCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C24H35NO10/c1-7-24(5,6)21(28)33-15(4)14-25-17(20(26)27)12-16-10-11-18(34-22(29)31-8-2)19(13-16)35-23(30)32-9-3/h10-11,13,15,17,25H,7-9,12,14H2,1-6H3,(H,26,27)/t15?,17-/m0/s1
InChIKeyQAUCHEXLRKSCII-LWKPJOBUSA-N
MW497.54 g/mol
LogP3.71
Rot. Bonds13

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

(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid (PubChem CID 66945891) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
PubChem CID66945891
Molecular FormulaC24H35NO10
Molecular Weight497.54 g/mol
Exact Mass497.23
IUPAC Name(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
SMILESCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C24H35NO10/c1-7-24(5,6)21(28)33-15(4)14-25-17(20(26)27)12-16-10-11-18(34-22(29)31-8-2)19(13-16)35-23(30)32-9-3/h10-11,13,15,17,25H,7-9,12,14H2,1-6H3,(H,26,27)/t15?,17-/m0/s1
InChIKeyQAUCHEXLRKSCII-LWKPJOBUSA-N
XLogP3.71
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66945363
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66944489
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(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(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(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(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949009
(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66944082
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid (CID 66945891) is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid is CCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)OCC.
What is the InChIKey of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
The InChIKey is QAUCHEXLRKSCII-LWKPJOBUSA-N. The full InChI is InChI=1S/C24H35NO10/c1-7-24(5,6)21(28)33-15(4)14-25-17(20(26)27)12-16-10-11-18(34-22(29)31-8-2)19(13-16)35-23(30)32-9-3/h10-11,13,15,17,25H,7-9,12,14H2,1-6H3,(H,26,27)/t15?,17-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid has a molecular weight of 497.54 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66945891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).