(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid

C12H21NO4 — CID 124689400

IUPAC(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CO[C@@H]1CCCC[C@H]1C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8-5-3-4-6-10(8)17-7-11(14)13-9(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10-/m1/s1
InChIKeyZEFLAYZRCCYHTE-KXUCPTDWSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds5

About (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid

(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid (PubChem CID 124689400) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
PubChem CID124689400
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CO[C@@H]1CCCC[C@H]1C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8-5-3-4-6-10(8)17-7-11(14)13-9(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10-/m1/s1
InChIKeyZEFLAYZRCCYHTE-KXUCPTDWSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid (CID 124689400) is (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid is C[C@H](NC(=O)CO[C@@H]1CCCC[C@H]1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid?
The InChIKey is ZEFLAYZRCCYHTE-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-5-3-4-6-10(8)17-7-11(14)13-9(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10-/m1/s1.
What are the key properties of (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid?
(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 124689400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).