3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid

C18H32N2O5 — CID 66969747

IUPAC3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid
SMILESCC1CC(=O)N(C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C18H32N2O5/c1-11-8-13(21)20(9-11)10-12(14(15(22)23)17(2,3)4)19-16(24)25-18(5,6)7/h11-12,14H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,14?/m1/s1
InChIKeyVYQVJAWQNGHDGQ-MBHSVXNSSA-N
MW356.46 g/mol
LogP2.49
Rot. Bonds5

About 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid

3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid (PubChem CID 66969747) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid
PubChem CID66969747
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid
SMILESCC1CC(=O)N(C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C18H32N2O5/c1-11-8-13(21)20(9-11)10-12(14(15(22)23)17(2,3)4)19-16(24)25-18(5,6)7/h11-12,14H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,14?/m1/s1
InChIKeyVYQVJAWQNGHDGQ-MBHSVXNSSA-N
XLogP2.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid (CID 66969747) is 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid is CC1CC(=O)N(C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
The InChIKey is VYQVJAWQNGHDGQ-MBHSVXNSSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-11-8-13(21)20(9-11)10-12(14(15(22)23)17(2,3)4)19-16(24)25-18(5,6)7/h11-12,14H,8-10H2,1-7H3,(H,19,24)(H,22,23)/t11?,12-,14?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid?
3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid has a molecular weight of 356.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-2-(4-methyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoic acid is sourced from PubChem (CID 66969747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).