(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid

C16H21NO7 — CID 66549468

IUPAC(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccc(O)cc1)N[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21NO7/c18-10-4-1-9(2-5-10)3-6-13(20)17-11-7-16(24,15(22)23)8-12(19)14(11)21/h1-2,4-5,11-12,14,18-19,21,24H,3,6-8H2,(H,17,20)(H,22,23)/t11-,12-,14+,16-/m1/s1
InChIKeyYOLHGJVODBDBJQ-UNIGVISCSA-N
MW339.34 g/mol
LogP-0.86
Rot. Bonds5

About (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 66549468) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID66549468
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccc(O)cc1)N[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21NO7/c18-10-4-1-9(2-5-10)3-6-13(20)17-11-7-16(24,15(22)23)8-12(19)14(11)21/h1-2,4-5,11-12,14,18-19,21,24H,3,6-8H2,(H,17,20)(H,22,23)/t11-,12-,14+,16-/m1/s1
InChIKeyYOLHGJVODBDBJQ-UNIGVISCSA-N
XLogP-0.86
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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3-(4-hydroxyphenyl)-N-[(1R,2R,5S)-2-hydroxy-5-(piperidine-1-carbonyl)cyclohexyl]propanamide
CID 157017816
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N-[(1S,2S)-2-hydroxycyclohexyl]-3-pyridin-4-ylpropanamide
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(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
CID 162926018
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
N-(2-hydroxycyclohexyl)-2-(4-hydroxyphenyl)acetamide
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N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3775244
cis-(1R,3S)-3-[3-(4-ethylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
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N-(2-tert-butylcyclohexyl)-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid (CID 66549468) is (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCc1ccc(O)cc1)N[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YOLHGJVODBDBJQ-UNIGVISCSA-N. The full InChI is InChI=1S/C16H21NO7/c18-10-4-1-9(2-5-10)3-6-13(20)17-11-7-16(24,15(22)23)8-12(19)14(11)21/h1-2,4-5,11-12,14,18-19,21,24H,3,6-8H2,(H,17,20)(H,22,23)/t11-,12-,14+,16-/m1/s1.
What are the key properties of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 339.34 g/mol, XLogP of -0.86, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).