2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid

C27H41NO5 — CID 154413304

IUPAC2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)C[C@H]1[C@H](CC(CC2CCCCC2)C(=O)O)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H41NO5/c1-19(2)15-23-24(17-22(25(29)30)16-20-11-7-5-8-12-20)33-27(3,4)28(23)26(31)32-18-21-13-9-6-10-14-21/h6,9-10,13-14,19-20,22-24H,5,7-8,11-12,15-18H2,1-4H3,(H,29,30)/t22?,23-,24-/m0/s1
InChIKeyQICNZYVHPIYSOH-VYCPFJESSA-N
MW459.63 g/mol
LogP6.24
Rot. Bonds9

About 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid

2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid (PubChem CID 154413304) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid
PubChem CID154413304
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Name2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)C[C@H]1[C@H](CC(CC2CCCCC2)C(=O)O)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H41NO5/c1-19(2)15-23-24(17-22(25(29)30)16-20-11-7-5-8-12-20)33-27(3,4)28(23)26(31)32-18-21-13-9-6-10-14-21/h6,9-10,13-14,19-20,22-24H,5,7-8,11-12,15-18H2,1-4H3,(H,29,30)/t22?,23-,24-/m0/s1
InChIKeyQICNZYVHPIYSOH-VYCPFJESSA-N
XLogP6.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036321
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036322
1-[(Benzyloxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114537

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid (CID 154413304) is 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid is CC(C)C[C@H]1[C@H](CC(CC2CCCCC2)C(=O)O)OC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid?
The InChIKey is QICNZYVHPIYSOH-VYCPFJESSA-N. The full InChI is InChI=1S/C27H41NO5/c1-19(2)15-23-24(17-22(25(29)30)16-20-11-7-5-8-12-20)33-27(3,4)28(23)26(31)32-18-21-13-9-6-10-14-21/h6,9-10,13-14,19-20,22-24H,5,7-8,11-12,15-18H2,1-4H3,(H,29,30)/t22?,23-,24-/m0/s1.
What are the key properties of 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid?
2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid has a molecular weight of 459.63 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-[(4S,5S)-2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]propanoic acid is sourced from PubChem (CID 154413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).