cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

C19H26N2O5 — CID 17369998

IUPACcis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H26N2O5/c1-12(2)13-7-9-14(10-8-13)26-11-17(22)20-21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16+/m0/s1
InChIKeyWXDFVVZDHCGEJM-JKSUJKDBSA-N
MW362.43 g/mol
LogP2.23
Rot. Bonds6

About cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 17369998) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID17369998
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namecis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H26N2O5/c1-12(2)13-7-9-14(10-8-13)26-11-17(22)20-21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16+/m0/s1
InChIKeyWXDFVVZDHCGEJM-JKSUJKDBSA-N
XLogP2.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
CID 11898304
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 1049136
cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 832598
2-(4-propan-2-ylphenoxy)-N-[(1S,2R)-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 27870934
N-(cyclohexylcarbamoyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 7707104
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
cis-(1R,2S)-2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 40546144
2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5227187
1-N',9-N'-bis[2-(4-propan-2-ylphenoxy)acetyl]nonanedihydrazide
CID 4506492
cis-(1S,2R)-2-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839049
3-phenoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 19168024
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 17369998) is cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is CC(C)c1ccc(OCC(=O)NNC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WXDFVVZDHCGEJM-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-12(2)13-7-9-14(10-8-13)26-11-17(22)20-21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 17369998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).