(2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid

C15H27NO4 — CID 139924342

IUPAC(2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
SMILES[2H]C(C(=O)OC(C)(C)C)N(C1CCCCC1)[C@@H](C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-11(14(18)19)16(12-8-6-5-7-9-12)10-13(17)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m0/s1/i10D/t10?,11-
InChIKeyQZSFMEBFDDRQTQ-QVULSAKHSA-N
MW286.39 g/mol
LogP2.44
Rot. Bonds5

About (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid

(2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid (PubChem CID 139924342) has the molecular formula C15H27NO4 and a molecular weight of 286.39 g/mol. Its IUPAC name is (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
PubChem CID139924342
Molecular FormulaC15H27NO4
Molecular Weight286.39 g/mol
Exact Mass286.20
IUPAC Name(2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
SMILES[2H]C(C(=O)OC(C)(C)C)N(C1CCCCC1)[C@@H](C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-11(14(18)19)16(12-8-6-5-7-9-12)10-13(17)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m0/s1/i10D/t10?,11-
InChIKeyQZSFMEBFDDRQTQ-QVULSAKHSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321
tert-butyl 2-[cyclohexyl(2-hydroxyethyl)amino]propanoate
CID 66339424
tert-butyl 2-[cyclopentyl(2-hydroxyethyl)amino]propanoate
CID 66339425
tert-butyl 2-[(2-amino-2-oxoethyl)-cyclopentylamino]propanoate
CID 64689159
2-[cycloheptylmethyl(cyclopropyl)amino]propanoic acid
CID 122082922
2-[cyclohexyl(methyl)amino]propanoic acid
CID 22906743
(2S)-2-[cyclohexyl(deuteriomethyl)amino]propanoic acid
CID 139977637
2-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083126
tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate
CID 13469597
(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 10495701
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
(2S)-2-[cyclopentyl(methyl)amino]propanoic acid;hydrochloride
CID 69352302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid (CID 139924342) is (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid is [2H]C(C(=O)OC(C)(C)C)N(C1CCCCC1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
The InChIKey is QZSFMEBFDDRQTQ-QVULSAKHSA-N. The full InChI is InChI=1S/C15H27NO4/c1-11(14(18)19)16(12-8-6-5-7-9-12)10-13(17)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m0/s1/i10D/t10?,11-.
What are the key properties of (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid?
(2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid has a molecular weight of 286.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 139924342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).