2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid

C15H26N2O5 — CID 20660241

IUPAC2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid
SMILESCC(=O)N[C@H](CC1CCCCC1)[C@H](O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N2O5/c1-9(15(21)22)16-14(20)13(19)12(17-10(2)18)8-11-6-4-3-5-7-11/h9,11-13,19H,3-8H2,1-2H3,(H,16,20)(H,17,18)(H,21,22)/t9?,12-,13+/m1/s1
InChIKeyMBIDIZOFODAHEE-MDGPAFOCSA-N
MW314.38 g/mol
LogP0.41
Rot. Bonds7

About 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid

2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid (PubChem CID 20660241) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid
PubChem CID20660241
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid
SMILESCC(=O)N[C@H](CC1CCCCC1)[C@H](O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N2O5/c1-9(15(21)22)16-14(20)13(19)12(17-10(2)18)8-11-6-4-3-5-7-11/h9,11-13,19H,3-8H2,1-2H3,(H,16,20)(H,17,18)(H,21,22)/t9?,12-,13+/m1/s1
InChIKeyMBIDIZOFODAHEE-MDGPAFOCSA-N
XLogP0.41
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(3-cyclopentyl-2-methylpropanoyl)amino]propanoic acid
CID 103791111
(2R)-2-[2-(cyclohexylmethyl)butanoylamino]propanoic acid
CID 119244683
2-[2-(cyclopentylmethyl)butanoylamino]propanoic acid
CID 119225381
4-cyclohexyl-2-hydroxy-3-(methylamino)butanoic acid
CID 70425259
[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamic acid
CID 91554374
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
(2S)-3-cyclohexyl-2-(propylamino)propanoic acid
CID 175818712
(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid
CID 122038991
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
N-(1-cyclobutyl-4-ethoxy-3,4-dihydroxybutan-2-yl)acetamide
CID 163836334
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid (CID 20660241) is 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid is CC(=O)N[C@H](CC1CCCCC1)[C@H](O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid?
The InChIKey is MBIDIZOFODAHEE-MDGPAFOCSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-9(15(21)22)16-14(20)13(19)12(17-10(2)18)8-11-6-4-3-5-7-11/h9,11-13,19H,3-8H2,1-2H3,(H,16,20)(H,17,18)(H,21,22)/t9?,12-,13+/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid?
2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-acetamido-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 20660241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).