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

C22H39NO7 — CID 22882411

IUPAC(2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-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]1CC(C)(C)CC(=O)O)C(=O)O
InChIInChI=1S/C22H39NO7/c1-13(2)14(18(26)27)10-16-15(11-21(6,7)12-17(24)25)23(22(8,9)29-16)19(28)30-20(3,4)5/h13-16H,10-12H2,1-9H3,(H,24,25)(H,26,27)/t14-,15-,16-/m0/s1
InChIKeyLRNNDECTJKBFBL-JYJNAYRXSA-N
MW429.55 g/mol
LogP4.36
Rot. Bonds8

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

(2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (PubChem CID 22882411) has the molecular formula C22H39NO7 and a molecular weight of 429.55 g/mol. Its IUPAC name is (2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-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-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
PubChem CID22882411
Molecular FormulaC22H39NO7
Molecular Weight429.55 g/mol
Exact Mass429.27
IUPAC Name(2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-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]1CC(C)(C)CC(=O)O)C(=O)O
InChIInChI=1S/C22H39NO7/c1-13(2)14(18(26)27)10-16-15(11-21(6,7)12-17(24)25)23(22(8,9)29-16)19(28)30-20(3,4)5/h13-16H,10-12H2,1-9H3,(H,24,25)(H,26,27)/t14-,15-,16-/m0/s1
InChIKeyLRNNDECTJKBFBL-JYJNAYRXSA-N
XLogP4.36
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-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-(3-carboxy-2,2-dimethylpropyl)-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-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (CID 22882411) is (2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-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-(3-carboxy-2,2-dimethylpropyl)-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-(3-carboxy-2,2-dimethylpropyl)-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]1CC(C)(C)CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The InChIKey is LRNNDECTJKBFBL-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H39NO7/c1-13(2)14(18(26)27)10-16-15(11-21(6,7)12-17(24)25)23(22(8,9)29-16)19(28)30-20(3,4)5/h13-16H,10-12H2,1-9H3,(H,24,25)(H,26,27)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
(2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid has a molecular weight of 429.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S,5S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 22882411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).