(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride

C26H40ClNO11 — CID 66951273

IUPAC(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride
SMILESCCCCCCOC(=O)O[C@](Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)(NC(C)CC)C(=O)O.Cl
InChIInChI=1S/C26H39NO11.ClH/c1-6-10-11-12-15-35-25(32)38-26(22(28)29,27-18(5)7-2)17-19-13-14-20(36-23(30)33-8-3)21(16-19)37-24(31)34-9-4;/h13-14,16,18,27H,6-12,15,17H2,1-5H3,(H,28,29);1H/t18?,26-;/m0./s1
InChIKeyFVALITGPTJWLJP-PABXKYCNSA-N
MW578.06 g/mol
LogP5.62
Rot. Bonds16

About (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride

(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride (PubChem CID 66951273) has the molecular formula C26H40ClNO11 and a molecular weight of 578.06 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride
PubChem CID66951273
Molecular FormulaC26H40ClNO11
Molecular Weight578.06 g/mol
Exact Mass577.23
IUPAC Name(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride
SMILESCCCCCCOC(=O)O[C@](Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)(NC(C)CC)C(=O)O.Cl
InChIInChI=1S/C26H39NO11.ClH/c1-6-10-11-12-15-35-25(32)38-26(22(28)29,27-18(5)7-2)17-19-13-14-20(36-23(30)33-8-3)21(16-19)37-24(31)34-9-4;/h13-14,16,18,27H,6-12,15,17H2,1-5H3,(H,28,29);1H/t18?,26-;/m0./s1
InChIKeyFVALITGPTJWLJP-PABXKYCNSA-N
XLogP5.62
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.06
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951572
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid
CID 66950837
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid
CID 66951714
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950733
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
CID 66950009
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66949069
(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951267
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66948420
(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(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride?
The IUPAC name of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride (CID 66951273) is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride is CCCCCCOC(=O)O[C@](Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)(NC(C)CC)C(=O)O.Cl.
What is the InChIKey of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride?
The InChIKey is FVALITGPTJWLJP-PABXKYCNSA-N. The full InChI is InChI=1S/C26H39NO11.ClH/c1-6-10-11-12-15-35-25(32)38-26(22(28)29,27-18(5)7-2)17-19-13-14-20(36-23(30)33-8-3)21(16-19)37-24(31)34-9-4;/h13-14,16,18,27H,6-12,15,17H2,1-5H3,(H,28,29);1H/t18?,26-;/m0./s1.
What are the key properties of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride?
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride has a molecular weight of 578.06 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride is sourced from PubChem (CID 66951273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).