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

C23H41NO5 — CID 14777053

IUPAC(2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H41NO5/c1-15(2)17(20(25)26)14-19-18(13-16-11-9-8-10-12-16)24(23(6,7)28-19)21(27)29-22(3,4)5/h15-19H,8-14H2,1-7H3,(H,25,26)/t17-,18-,19-/m0/s1
InChIKeyXFZQOMAROXDORN-FHWLQOOXSA-N
MW411.58 g/mol
LogP5.44
Rot. Bonds6

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

(2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (PubChem CID 14777053) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
PubChem CID14777053
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name(2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H41NO5/c1-15(2)17(20(25)26)14-19-18(13-16-11-9-8-10-12-16)24(23(6,7)28-19)21(27)29-22(3,4)5/h15-19H,8-14H2,1-7H3,(H,25,26)/t17-,18-,19-/m0/s1
InChIKeyXFZQOMAROXDORN-FHWLQOOXSA-N
XLogP5.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (CID 14777053) is (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is CC(C)[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The InChIKey is XFZQOMAROXDORN-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H41NO5/c1-15(2)17(20(25)26)14-19-18(13-16-11-9-8-10-12-16)24(23(6,7)28-19)21(27)29-22(3,4)5/h15-19H,8-14H2,1-7H3,(H,25,26)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
(2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid has a molecular weight of 411.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 14777053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).