(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid

C29H45NO8 — CID 66949275

IUPAC(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
SMILESCCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O
InChIInChI=1S/C29H45NO8/c1-7-8-9-26(31)36-21(6)18-30-23(29(34)35)16-22-12-13-24(37-27(32)14-10-19(2)3)25(17-22)38-28(33)15-11-20(4)5/h12-13,17,19-21,23,30H,7-11,14-16,18H2,1-6H3,(H,34,35)/t21?,23-/m0/s1
InChIKeyDSHSSUMJPYHHLN-YANBTOMASA-N
MW535.68 g/mol
LogP5.08
Rot. Bonds18

About (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid (PubChem CID 66949275) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
PubChem CID66949275
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
SMILESCCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O
InChIInChI=1S/C29H45NO8/c1-7-8-9-26(31)36-21(6)18-30-23(29(34)35)16-22-12-13-24(37-27(32)14-10-19(2)3)25(17-22)38-28(33)15-11-20(4)5/h12-13,17,19-21,23,30H,7-11,14-16,18H2,1-6H3,(H,34,35)/t21?,23-/m0/s1
InChIKeyDSHSSUMJPYHHLN-YANBTOMASA-N
XLogP5.08
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66944148
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66947665
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid
CID 66947055
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66946680
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66951815
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66944489
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
1-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66949290

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid (CID 66949275) is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid is CCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid?
The InChIKey is DSHSSUMJPYHHLN-YANBTOMASA-N. The full InChI is InChI=1S/C29H45NO8/c1-7-8-9-26(31)36-21(6)18-30-23(29(34)35)16-22-12-13-24(37-27(32)14-10-19(2)3)25(17-22)38-28(33)15-11-20(4)5/h12-13,17,19-21,23,30H,7-11,14-16,18H2,1-6H3,(H,34,35)/t21?,23-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid has a molecular weight of 535.68 g/mol, XLogP of 5.08, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid is sourced from PubChem (CID 66949275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).