(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid

C24H29NO8 — CID 66931180

IUPAC(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C24H29NO8/c1-15(32-22(30)17-8-6-5-7-9-17)14-25(23(31)33-24(2,3)4)18(21(28)29)12-16-10-11-19(26)20(27)13-16/h5-11,13,15,18,26-27H,12,14H2,1-4H3,(H,28,29)/t15?,18-/m0/s1
InChIKeyHCQTVLBMNXCFPI-PKHIMPSTSA-N
MW459.50 g/mol
LogP3.58
Rot. Bonds8

About (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 66931180) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID66931180
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C24H29NO8/c1-15(32-22(30)17-8-6-5-7-9-17)14-25(23(31)33-24(2,3)4)18(21(28)29)12-16-10-11-19(26)20(27)13-16/h5-11,13,15,18,26-27H,12,14H2,1-4H3,(H,28,29)/t15?,18-/m0/s1
InChIKeyHCQTVLBMNXCFPI-PKHIMPSTSA-N
XLogP3.58
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11112614
(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66931178
[[(2S)-1-[(2R)-2-benzoyloxypropoxy]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]methanesulfonic acid
CID 88941418
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 154430597
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67213639
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 66931180) is (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid is CC(CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is HCQTVLBMNXCFPI-PKHIMPSTSA-N. The full InChI is InChI=1S/C24H29NO8/c1-15(32-22(30)17-8-6-5-7-9-17)14-25(23(31)33-24(2,3)4)18(21(28)29)12-16-10-11-19(26)20(27)13-16/h5-11,13,15,18,26-27H,12,14H2,1-4H3,(H,28,29)/t15?,18-/m0/s1.
What are the key properties of (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 459.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 66931180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).