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

C26H39NO5 — CID 14158038

IUPAC2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)C(C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)C(=O)O
InChIInChI=1S/C26H39NO5/c1-18(2)21(24(28)29)16-23-22(15-19-11-7-5-8-12-19)27(26(3,4)32-23)25(30)31-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,5,7-8,11-12,15-17H2,1-4H3,(H,28,29)/t21?,22-,23-/m0/s1
InChIKeyJOMASUBYGZDAKX-KXNJDZORSA-N
MW445.60 g/mol
LogP5.85
Rot. Bonds8

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

2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (PubChem CID 14158038) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
PubChem CID14158038
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Name2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)C(C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)C(=O)O
InChIInChI=1S/C26H39NO5/c1-18(2)21(24(28)29)16-23-22(15-19-11-7-5-8-12-19)27(26(3,4)32-23)25(30)31-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,5,7-8,11-12,15-17H2,1-4H3,(H,28,29)/t21?,22-,23-/m0/s1
InChIKeyJOMASUBYGZDAKX-KXNJDZORSA-N
XLogP5.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (CID 14158038) is 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is CC(C)C(C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The InChIKey is JOMASUBYGZDAKX-KXNJDZORSA-N. The full InChI is InChI=1S/C26H39NO5/c1-18(2)21(24(28)29)16-23-22(15-19-11-7-5-8-12-19)27(26(3,4)32-23)25(30)31-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,5,7-8,11-12,15-17H2,1-4H3,(H,28,29)/t21?,22-,23-/m0/s1.
What are the key properties of 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid has a molecular weight of 445.60 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 14158038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).