(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid

C12H18Cl3NO4 — CID 162679583

IUPAC(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO4/c13-12(14,15)7-20-11(19)16-9(10(17)18)6-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyXWZBHZSIXKIBII-VIFPVBQESA-N
MW346.64 g/mol
LogP3.51
Rot. Bonds5

About (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid

(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid (PubChem CID 162679583) has the molecular formula C12H18Cl3NO4 and a molecular weight of 346.64 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
PubChem CID162679583
Molecular FormulaC12H18Cl3NO4
Molecular Weight346.64 g/mol
Exact Mass345.03
IUPAC Name(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO4/c13-12(14,15)7-20-11(19)16-9(10(17)18)6-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyXWZBHZSIXKIBII-VIFPVBQESA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221
5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
CID 175302418
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 91741037
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
(2S)-3-cyclohexyl-2-(iodoamino)propanoic acid
CID 142921806
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid (CID 162679583) is (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCC(Cl)(Cl)Cl.
What is the InChIKey of (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The InChIKey is XWZBHZSIXKIBII-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18Cl3NO4/c13-12(14,15)7-20-11(19)16-9(10(17)18)6-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,16,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid has a molecular weight of 346.64 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 162679583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).