cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H21NO6 — CID 40729381

IUPACcis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H21NO6/c19-11-7-5-10(6-8-11)9-14(17(23)24)18-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-14,19H,1-4,9H2,(H,18,20)(H,21,22)(H,23,24)/t12-,13+,14+/m1/s1
InChIKeyRTGNSFAFIUJZHC-RDBSUJKOSA-N
MW335.36 g/mol
LogP1.40
Rot. Bonds6

About cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40729381) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40729381
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namecis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H21NO6/c19-11-7-5-10(6-8-11)9-14(17(23)24)18-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-14,19H,1-4,9H2,(H,18,20)(H,21,22)(H,23,24)/t12-,13+,14+/m1/s1
InChIKeyRTGNSFAFIUJZHC-RDBSUJKOSA-N
XLogP1.40
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
CID 79754853
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
(2R)-2-(cyclobutylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104904500
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636
2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 28958417

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 40729381) is cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RTGNSFAFIUJZHC-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H21NO6/c19-11-7-5-10(6-8-11)9-14(17(23)24)18-15(20)12-3-1-2-4-13(12)16(21)22/h5-8,12-14,19H,1-4,9H2,(H,18,20)(H,21,22)(H,23,24)/t12-,13+,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40729381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).