[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride

C21H29ClN2O7 — CID 24738432

IUPAC[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)C1([NH3+])CCCCC1.[Cl-]
InChIInChI=1S/C21H28N2O7.ClH/c1-13(24)29-17-8-7-15(12-18(17)30-14(2)25)11-16(19(26)28-3)23-20(27)21(22)9-5-4-6-10-21;/h7-8,12,16H,4-6,9-11,22H2,1-3H3,(H,23,27);1H/t16-;/m0./s1
InChIKeyKHEANQJWBHODPA-NTISSMGPSA-N
MW456.92 g/mol
LogP-2.31
Rot. Bonds7

About [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride

[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride (PubChem CID 24738432) has the molecular formula C21H29ClN2O7 and a molecular weight of 456.92 g/mol. Its IUPAC name is [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride.

Molecular Properties

Compound Name[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride
PubChem CID24738432
Molecular FormulaC21H29ClN2O7
Molecular Weight456.92 g/mol
Exact Mass456.17
IUPAC Name[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)C1([NH3+])CCCCC1.[Cl-]
InChIInChI=1S/C21H28N2O7.ClH/c1-13(24)29-17-8-7-15(12-18(17)30-14(2)25)11-16(19(26)28-3)23-20(27)21(22)9-5-4-6-10-21;/h7-8,12,16H,4-6,9-11,22H2,1-3H3,(H,23,27);1H/t16-;/m0./s1
InChIKeyKHEANQJWBHODPA-NTISSMGPSA-N
XLogP-2.31
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945758
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66951815
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66942814

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride?
The IUPAC name of [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride (CID 24738432) is [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride.
What is the SMILES notation for [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride?
The canonical SMILES for [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride is COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)C1([NH3+])CCCCC1.[Cl-].
What is the InChIKey of [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride?
The InChIKey is KHEANQJWBHODPA-NTISSMGPSA-N. The full InChI is InChI=1S/C21H28N2O7.ClH/c1-13(24)29-17-8-7-15(12-18(17)30-14(2)25)11-16(19(26)28-3)23-20(27)21(22)9-5-4-6-10-21;/h7-8,12,16H,4-6,9-11,22H2,1-3H3,(H,23,27);1H/t16-;/m0./s1.
What are the key properties of [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride?
[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride has a molecular weight of 456.92 g/mol, XLogP of -2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride is sourced from PubChem (CID 24738432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).