(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid

C16H20ClNO3 — CID 718076

IUPAC(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyUUIRWZNSLSACOU-AWEZNQCLSA-N
MW309.79 g/mol
LogP3.55
Rot. Bonds5

About (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid

(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid (PubChem CID 718076) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
PubChem CID718076
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyUUIRWZNSLSACOU-AWEZNQCLSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3R)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoate
CID 6926645
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid
CID 167769900
(3R)-3-(cyclohexanecarbonylamino)-3-phenylpropanoate
CID 8022396
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]cyclobutanecarboxamide
CID 110278622
3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid
CID 166313098
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
CID 158533764
N-[(1R)-1-(4-methylphenyl)propyl]cyclohexanecarboxamide
CID 92675793
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 (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid (CID 718076) is (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid?
The InChIKey is UUIRWZNSLSACOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid?
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid is sourced from PubChem (CID 718076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).