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

C25H37NO9 — CID 66944746

IUPAC(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
SMILESCCC(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/C25H37NO9/c1-9-17(8)26-25(23(29)30,35-24(31)32-16(6)7)13-18-10-11-19(33-21(27)14(2)3)20(12-18)34-22(28)15(4)5/h10-12,14-17,26H,9,13H2,1-8H3,(H,29,30)/t17?,25-/m0/s1
InChIKeyRUGJIULAKJRHAJ-HHPDBAQJSA-N
MW495.57 g/mol
LogP4.08
Rot. Bonds12

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

(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (PubChem CID 66944746) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
PubChem CID66944746
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Name(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
SMILESCCC(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/C25H37NO9/c1-9-17(8)26-25(23(29)30,35-24(31)32-16(6)7)13-18-10-11-19(33-21(27)14(2)3)20(12-18)34-22(28)15(4)5/h10-12,14-17,26H,9,13H2,1-8H3,(H,29,30)/t17?,25-/m0/s1
InChIKeyRUGJIULAKJRHAJ-HHPDBAQJSA-N
XLogP4.08
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.08
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-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66945596
(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(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66949733
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66947578
(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
CID 66950085
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66949069
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651
(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951267
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951572
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
CID 66950009

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (CID 66944746) is (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is CCC(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-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
The InChIKey is RUGJIULAKJRHAJ-HHPDBAQJSA-N. The full InChI is InChI=1S/C25H37NO9/c1-9-17(8)26-25(23(29)30,35-24(31)32-16(6)7)13-18-10-11-19(33-21(27)14(2)3)20(12-18)34-22(28)15(4)5/h10-12,14-17,26H,9,13H2,1-8H3,(H,29,30)/t17?,25-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid has a molecular weight of 495.57 g/mol, XLogP of 4.08, 12 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-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is sourced from PubChem (CID 66944746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).