(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

C20H33N3O6 — CID 156773009

IUPAC(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIInChI=1S/C20H33N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h13-16,21H,4-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1
InChIKeyQVSRESMOBZDZDG-BPUTZDHNSA-N
MW411.50 g/mol
LogP1.60
Rot. Bonds9

About (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 156773009) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID156773009
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIInChI=1S/C20H33N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h13-16,21H,4-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1
InChIKeyQVSRESMOBZDZDG-BPUTZDHNSA-N
XLogP1.60
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76966330
(2S,3aR,7aR)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884900
2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 22042505
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673962
2-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 67885206
(3R)-2-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 71751932
tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 14801864
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 57115635
3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 158702846
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
(3R)-2-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71750758
benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
CID 14801869

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CID 156773009) is (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is CCOC(=O)[C@H](CCC1CCCCC1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is QVSRESMOBZDZDG-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h13-16,21H,4-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 156773009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).