(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate

C18H25NO6 — CID 68847907

IUPAC(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(OC(=O)C(N)Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1
InChIInChI=1S/C18H25NO6/c1-11(17(22)25-13-5-3-2-4-6-13)24-18(23)14(19)9-12-7-8-15(20)16(21)10-12/h7-8,10-11,13-14,20-21H,2-6,9,19H2,1H3
InChIKeyMNHFBMWSWIVUOD-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.78
Rot. Bonds6

About (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate

(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 68847907) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID68847907
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(OC(=O)C(N)Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1
InChIInChI=1S/C18H25NO6/c1-11(17(22)25-13-5-3-2-4-6-13)24-18(23)14(19)9-12-7-8-15(20)16(21)10-12/h7-8,10-11,13-14,20-21H,2-6,9,19H2,1H3
InChIKeyMNHFBMWSWIVUOD-UHFFFAOYSA-N
XLogP1.78
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.78
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,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91287571
[(2R,3R)-3-cyclopropyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91042847
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopentanecarboxylate
CID 91208937
[(3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopropanecarboxylate
CID 25057699
cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 62384000
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25057965
[(2S,3R)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91466006
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91193365
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 68847907) is (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate is CC(OC(=O)C(N)Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1.
What is the InChIKey of (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is MNHFBMWSWIVUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-11(17(22)25-13-5-3-2-4-6-13)24-18(23)14(19)9-12-7-8-15(20)16(21)10-12/h7-8,10-11,13-14,20-21H,2-6,9,19H2,1H3.
What are the key properties of (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
(1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 351.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-1-oxopropan-2-yl) 2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 68847907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).