[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C24H37NO4 — CID 129275336

IUPAC[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC1CC[C@@H](C(C)C)C(OC(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C24H37NO4/c1-16(2)19-13-12-17(3)14-21(19)28-22(26)15-20(18-10-8-7-9-11-18)25-23(27)29-24(4,5)6/h7-11,16-17,19-21H,12-15H2,1-6H3,(H,25,27)/t17?,19-,20?,21?/m0/s1
InChIKeyUNQUUSZAYYNMSN-NAFKWGRYSA-N
MW403.56 g/mol
LogP5.65
Rot. Bonds6

About [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 129275336) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID129275336
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC1CC[C@@H](C(C)C)C(OC(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C24H37NO4/c1-16(2)19-13-12-17(3)14-21(19)28-22(26)15-20(18-10-8-7-9-11-18)25-23(27)29-24(4,5)6/h7-11,16-17,19-21H,12-15H2,1-6H3,(H,25,27)/t17?,19-,20?,21?/m0/s1
InChIKeyUNQUUSZAYYNMSN-NAFKWGRYSA-N
XLogP5.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate 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

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 11122480
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 129275336) is [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC1CC[C@@H](C(C)C)C(OC(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)C1.
What is the InChIKey of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is UNQUUSZAYYNMSN-NAFKWGRYSA-N. The full InChI is InChI=1S/C24H37NO4/c1-16(2)19-13-12-17(3)14-21(19)28-22(26)15-20(18-10-8-7-9-11-18)25-23(27)29-24(4,5)6/h7-11,16-17,19-21H,12-15H2,1-6H3,(H,25,27)/t17?,19-,20?,21?/m0/s1.
What are the key properties of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 403.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 129275336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).