(2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H23F2NO4 — CID 154704205

IUPAC(2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-10(11(18)19)8-9-4-6-14(15,16)7-5-9/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyNFMRRHKGTCYRJK-JTQLQIEISA-N
MW307.34 g/mol
LogP3.18
Rot. Bonds4

About (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 154704205) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID154704205
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name(2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-10(11(18)19)8-9-4-6-14(15,16)7-5-9/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyNFMRRHKGTCYRJK-JTQLQIEISA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 154704205) is (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NFMRRHKGTCYRJK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-10(11(18)19)8-9-4-6-14(15,16)7-5-9/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 154704205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).