(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid

C24H35NO8 — CID 66949502

IUPAC(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid
SMILESCCC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)CC(C)C)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-7-16(6)25-24(23(29)30,33-22(28)12-15(4)5)14-17-10-11-18(31-20(26)8-2)19(13-17)32-21(27)9-3/h10-11,13,15-16,25H,7-9,12,14H2,1-6H3,(H,29,30)/t16?,24-/m0/s1
InChIKeyWYQROYCPMLSYTJ-ODOSRFNGSA-N
MW465.54 g/mol
LogP3.62
Rot. Bonds13

About (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid

(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid (PubChem CID 66949502) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid
PubChem CID66949502
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid
SMILESCCC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)CC(C)C)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-7-16(6)25-24(23(29)30,33-22(28)12-15(4)5)14-17-10-11-18(31-20(26)8-2)19(13-17)32-21(27)9-3/h10-11,13,15-16,25H,7-9,12,14H2,1-6H3,(H,29,30)/t16?,24-/m0/s1
InChIKeyWYQROYCPMLSYTJ-ODOSRFNGSA-N
XLogP3.62
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
CID 66950086
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
CID 66947702
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
CID 66950639
(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(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid
CID 66951714
(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
CID 66951297
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid
CID 66946192
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66949069
(2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66951460
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
CID 66950009
(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950900
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66945317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid?
The IUPAC name of (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid (CID 66949502) is (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid is CCC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)CC(C)C)C(=O)O)cc1OC(=O)CC.
What is the InChIKey of (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid?
The InChIKey is WYQROYCPMLSYTJ-ODOSRFNGSA-N. The full InChI is InChI=1S/C24H35NO8/c1-7-16(6)25-24(23(29)30,33-22(28)12-15(4)5)14-17-10-11-18(31-20(26)8-2)19(13-17)32-21(27)9-3/h10-11,13,15-16,25H,7-9,12,14H2,1-6H3,(H,29,30)/t16?,24-/m0/s1.
What are the key properties of (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid?
(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid has a molecular weight of 465.54 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid is sourced from PubChem (CID 66949502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).