(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid

C15H27NO4 — CID 21037721

IUPAC(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
InChIKeySSKKXRIKYHEFTJ-AAEUAGOBSA-N
MW285.38 g/mol
LogP2.34
Rot. Bonds8

About (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid

(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid (PubChem CID 21037721) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid
PubChem CID21037721
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
InChIKeySSKKXRIKYHEFTJ-AAEUAGOBSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid (CID 21037721) is (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid is CCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid?
The InChIKey is SSKKXRIKYHEFTJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H27NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid?
(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid has a molecular weight of 285.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 21037721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).