3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid

C19H26ClNO4 — CID 167769900

IUPAC3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid
SMILESCC(C)(O)C1CCC(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClNO4/c1-19(2,25)14-7-3-13(4-8-14)18(24)21-16(11-17(22)23)12-5-9-15(20)10-6-12/h5-6,9-10,13-14,16,25H,3-4,7-8,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyCEDGVUGXZLTLHB-UHFFFAOYSA-N
MW367.87 g/mol
LogP3.55
Rot. Bonds6

About 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid

3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 167769900) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid
PubChem CID167769900
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid
SMILESCC(C)(O)C1CCC(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClNO4/c1-19(2,25)14-7-3-13(4-8-14)18(24)21-16(11-17(22)23)12-5-9-15(20)10-6-12/h5-6,9-10,13-14,16,25H,3-4,7-8,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyCEDGVUGXZLTLHB-UHFFFAOYSA-N
XLogP3.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
(3R)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoate
CID 6926645
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
4-(carbamoylamino)-N-[(1S)-1-(4-chlorophenyl)propyl]cyclohexane-1-carboxamide
CID 95274422
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]cyclobutanecarboxamide
CID 110278622
3-acetamido-N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-chlorophenyl)propanamide;hydrochloride
CID 119574768
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466
methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate
CID 30794184

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid (CID 167769900) is 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid is CC(C)(O)C1CCC(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is CEDGVUGXZLTLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-19(2,25)14-7-3-13(4-8-14)18(24)21-16(11-17(22)23)12-5-9-15(20)10-6-12/h5-6,9-10,13-14,16,25H,3-4,7-8,11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 367.87 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 167769900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).