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

C25H37NO9 — CID 66950900

IUPAC(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid
SMILESCCCC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC(C)C)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO9/c1-7-10-21(27)33-19-13-12-18(14-20(19)34-22(28)11-8-2)15-25(23(29)30,26-17(6)9-3)35-24(31)32-16(4)5/h12-14,16-17,26H,7-11,15H2,1-6H3,(H,29,30)/t17?,25-/m0/s1
InChIKeyWETITHJANIPWPG-HHPDBAQJSA-N
MW495.57 g/mol
LogP4.37
Rot. Bonds14

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

(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid (PubChem CID 66950900) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid
PubChem CID66950900
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Name(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid
SMILESCCCC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC(C)C)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO9/c1-7-10-21(27)33-19-13-12-18(14-20(19)34-22(28)11-8-2)15-25(23(29)30,26-17(6)9-3)35-24(31)32-16(4)5/h12-14,16-17,26H,7-11,15H2,1-6H3,(H,29,30)/t17?,25-/m0/s1
InChIKeyWETITHJANIPWPG-HHPDBAQJSA-N
XLogP4.37
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.37
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(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66949733
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66944746
(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(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950733
(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
CID 66951297
(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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66945317
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66947578
(2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66951460
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
CID 66950639
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid?
The IUPAC name of (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid (CID 66950900) is (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid.
What is the SMILES notation for (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid?
The canonical SMILES for (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid is CCCC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC(C)C)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid?
The InChIKey is WETITHJANIPWPG-HHPDBAQJSA-N. The full InChI is InChI=1S/C25H37NO9/c1-7-10-21(27)33-19-13-12-18(14-20(19)34-22(28)11-8-2)15-25(23(29)30,26-17(6)9-3)35-24(31)32-16(4)5/h12-14,16-17,26H,7-11,15H2,1-6H3,(H,29,30)/t17?,25-/m0/s1.
What are the key properties of (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid?
(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid has a molecular weight of 495.57 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid is sourced from PubChem (CID 66950900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).