(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid

C25H37NO9 — CID 66948060

IUPAC(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
SMILESCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C25H37NO9/c1-7-15(4)23(29)34-20-11-10-18(13-21(20)35-24(30)16(5)8-2)12-19(22(27)28)26-14-17(6)33-25(31)32-9-3/h10-11,13,15-17,19,26H,7-9,12,14H2,1-6H3,(H,27,28)/t15?,16?,17?,19-/m0/s1
InChIKeySRNCHSZLOYRXCE-QMUDONBSSA-N
MW495.57 g/mol
LogP3.74
Rot. Bonds14

About (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid (PubChem CID 66948060) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
PubChem CID66948060
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Name(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
SMILESCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C25H37NO9/c1-7-15(4)23(29)34-20-11-10-18(13-21(20)35-24(30)16(5)8-2)12-19(22(27)28)26-14-17(6)33-25(31)32-9-3/h10-11,13,15-17,19,26H,7-9,12,14H2,1-6H3,(H,27,28)/t15?,16?,17?,19-/m0/s1
InChIKeySRNCHSZLOYRXCE-QMUDONBSSA-N
XLogP3.74
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
(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(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66944082
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66945891
(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-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453
(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66949381
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid (CID 66948060) is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid is CCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
The InChIKey is SRNCHSZLOYRXCE-QMUDONBSSA-N. The full InChI is InChI=1S/C25H37NO9/c1-7-15(4)23(29)34-20-11-10-18(13-21(20)35-24(30)16(5)8-2)12-19(22(27)28)26-14-17(6)33-25(31)32-9-3/h10-11,13,15-17,19,26H,7-9,12,14H2,1-6H3,(H,27,28)/t15?,16?,17?,19-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid has a molecular weight of 495.57 g/mol, XLogP of 3.74, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66948060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).