trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate

C22H32N2O5 — CID 102206906

IUPACtrans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C22H32N2O5/c1-21(2,3)29-18(25)14-17(23)19(26)24-22(20(27)28-4)13-9-8-12-16(22)15-10-6-5-7-11-15/h5-7,10-11,16-17H,8-9,12-14,23H2,1-4H3,(H,24,26)/t16-,17+,22+/m1/s1
InChIKeyPYAAEUMIGAWZBL-JLHGSKIFSA-N
MW404.51 g/mol
LogP2.43
Rot. Bonds6

About trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate

trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate (PubChem CID 102206906) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate
PubChem CID102206906
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametrans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C22H32N2O5/c1-21(2,3)29-18(25)14-17(23)19(26)24-22(20(27)28-4)13-9-8-12-16(22)15-10-6-5-7-11-15/h5-7,10-11,16-17H,8-9,12-14,23H2,1-4H3,(H,24,26)/t16-,17+,22+/m1/s1
InChIKeyPYAAEUMIGAWZBL-JLHGSKIFSA-N
XLogP2.43
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate
CID 105401936
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
ethyl 1-(cyclopropylamino)-2-phenylcyclohexane-1-carboxylate
CID 105401878
ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
CID 105401874
2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoic acid
CID 18323076
1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
CID 101340527
methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
CID 70985003
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate (CID 102206906) is trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate is COC(=O)[C@]1(NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)CCCC[C@@H]1c1ccccc1.
What is the InChIKey of trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate?
The InChIKey is PYAAEUMIGAWZBL-JLHGSKIFSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-21(2,3)29-18(25)14-17(23)19(26)24-22(20(27)28-4)13-9-8-12-16(22)15-10-6-5-7-11-15/h5-7,10-11,16-17H,8-9,12-14,23H2,1-4H3,(H,24,26)/t16-,17+,22+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate?
trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 102206906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).