(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid

C28H35NO8 — CID 66950184

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C28H35NO8/c1-5-10-23(30)36-21-15-14-20(16-22(21)37-24(31)11-6-2)25(26(29)27(32)33)17(3)18(4)35-28(34)19-12-8-7-9-13-19/h7-9,12-18,25-26H,5-6,10-11,29H2,1-4H3,(H,32,33)/t17?,18?,25?,26-/m0/s1
InChIKeyWLJWFBYKQYFBCZ-HOCOZBKFSA-N
MW513.59 g/mol
LogP4.47
Rot. Bonds13

About (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid

(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid (PubChem CID 66950184) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid
PubChem CID66950184
Molecular FormulaC28H35NO8
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C28H35NO8/c1-5-10-23(30)36-21-15-14-20(16-22(21)37-24(31)11-6-2)25(26(29)27(32)33)17(3)18(4)35-28(34)19-12-8-7-9-13-19/h7-9,12-18,25-26H,5-6,10-11,29H2,1-4H3,(H,32,33)/t17?,18?,25?,26-/m0/s1
InChIKeyWLJWFBYKQYFBCZ-HOCOZBKFSA-N
XLogP4.47
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.47
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)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949162
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949368
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66952000
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66946246
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66947004
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid (CID 66950184) is (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid is CCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid?
The InChIKey is WLJWFBYKQYFBCZ-HOCOZBKFSA-N. The full InChI is InChI=1S/C28H35NO8/c1-5-10-23(30)36-21-15-14-20(16-22(21)37-24(31)11-6-2)25(26(29)27(32)33)17(3)18(4)35-28(34)19-12-8-7-9-13-19/h7-9,12-18,25-26H,5-6,10-11,29H2,1-4H3,(H,32,33)/t17?,18?,25?,26-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid has a molecular weight of 513.59 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid is sourced from PubChem (CID 66950184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).