(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

C24H35NO9 — CID 66945596

IUPAC(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
SMILESCC(C)N[C@@](Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)(OC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C24H35NO9/c1-13(2)20(26)32-18-10-9-17(11-19(18)33-21(27)14(3)4)12-24(22(28)29,25-15(5)6)34-23(30)31-16(7)8/h9-11,13-16,25H,12H2,1-8H3,(H,28,29)/t24-/m0/s1
InChIKeyBRUFQXYFLBILHE-DEOSSOPVSA-N
MW481.54 g/mol
LogP3.69
Rot. Bonds11

About (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (PubChem CID 66945596) has the molecular formula C24H35NO9 and a molecular weight of 481.54 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
PubChem CID66945596
Molecular FormulaC24H35NO9
Molecular Weight481.54 g/mol
Exact Mass481.23
IUPAC Name(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
SMILESCC(C)N[C@@](Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)(OC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C24H35NO9/c1-13(2)20(26)32-18-10-9-17(11-19(18)33-21(27)14(3)4)12-24(22(28)29,25-15(5)6)34-23(30)31-16(7)8/h9-11,13-16,25H,12H2,1-8H3,(H,28,29)/t24-/m0/s1
InChIKeyBRUFQXYFLBILHE-DEOSSOPVSA-N
XLogP3.69
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66944746
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66943830
(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66946062
(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-methoxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
CID 66942908
(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950900
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950733
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
CID 66950514
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66943101
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66949733
(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66942612
(2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66942361

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (CID 66945596) is (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is CC(C)N[C@@](Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)(OC(=O)OC(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
The InChIKey is BRUFQXYFLBILHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H35NO9/c1-13(2)20(26)32-18-10-9-17(11-19(18)33-21(27)14(3)4)12-24(22(28)29,25-15(5)6)34-23(30)31-16(7)8/h9-11,13-16,25H,12H2,1-8H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid has a molecular weight of 481.54 g/mol, XLogP of 3.69, 11 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-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is sourced from PubChem (CID 66945596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).