bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride

C33H51ClN2O13S — CID 160650244

IUPACbis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)OC[C@H](N)C(=O)O.CC(C)c1cccc(C(C)C)c1OC(=O)OC[C@H](N)C(=O)O.CS(=O)(=O)O.Cl
InChIInChI=1S/2C16H23NO5.CH4O3S.ClH/c2*1-9(2)11-6-5-7-12(10(3)4)14(11)22-16(20)21-8-13(17)15(18)19;1-5(2,3)4;/h2*5-7,9-10,13H,8,17H2,1-4H3,(H,18,19);1H3,(H,2,3,4);1H/t2*13-;;/m00../s1
InChIKeyMLMDLAIFJHWILO-IZHYLRJQSA-N
MW751.29 g/mol
LogP5.65
Rot. Bonds12

About bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride

bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride (PubChem CID 160650244) has the molecular formula C33H51ClN2O13S and a molecular weight of 751.29 g/mol. Its IUPAC name is bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride.

Molecular Properties

Compound Namebis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride
PubChem CID160650244
Molecular FormulaC33H51ClN2O13S
Molecular Weight751.29 g/mol
Exact Mass750.28
IUPAC Namebis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)OC[C@H](N)C(=O)O.CC(C)c1cccc(C(C)C)c1OC(=O)OC[C@H](N)C(=O)O.CS(=O)(=O)O.Cl
InChIInChI=1S/2C16H23NO5.CH4O3S.ClH/c2*1-9(2)11-6-5-7-12(10(3)4)14(11)22-16(20)21-8-13(17)15(18)19;1-5(2,3)4;/h2*5-7,9-10,13H,8,17H2,1-4H3,(H,18,19);1H3,(H,2,3,4);1H/t2*13-;;/m00../s1
InChIKeyMLMDLAIFJHWILO-IZHYLRJQSA-N
XLogP5.65
TPSA252.07 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.29
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid
CID 11267266
2-[(2-aminoacetyl)amino]-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxybutanoic acid
CID 143778517
[2,6-di(propan-2-yl)phenyl] N-(2-amino-2-phenylethyl)carbamate
CID 15675184
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
2-amino-3-(2,6-difluorophenoxy)propanoic acid
CID 81269565
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
(3-carbamoyl-2-pyridinyl)methyl [2,6-di(propan-2-yl)phenyl] carbonate
CID 90093480
(2R)-2-amino-3-[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonyloxypropanoic acid
CID 10131549
[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200141
(2-cyano-6-propan-2-ylphenyl) methyl carbonate
CID 134168255
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
CID 71533847

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride?
The IUPAC name of bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride (CID 160650244) is bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride.
What is the SMILES notation for bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride?
The canonical SMILES for bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)OC[C@H](N)C(=O)O.CC(C)c1cccc(C(C)C)c1OC(=O)OC[C@H](N)C(=O)O.CS(=O)(=O)O.Cl.
What is the InChIKey of bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride?
The InChIKey is MLMDLAIFJHWILO-IZHYLRJQSA-N. The full InChI is InChI=1S/2C16H23NO5.CH4O3S.ClH/c2*1-9(2)11-6-5-7-12(10(3)4)14(11)22-16(20)21-8-13(17)15(18)19;1-5(2,3)4;/h2*5-7,9-10,13H,8,17H2,1-4H3,(H,18,19);1H3,(H,2,3,4);1H/t2*13-;;/m00../s1.
What are the key properties of bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride?
bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride has a molecular weight of 751.29 g/mol, XLogP of 5.65, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxypropanoic acid);methanesulfonic acid;hydrochloride is sourced from PubChem (CID 160650244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).