(2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid

C16H20N2O4 — CID 18598687

IUPAC(2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid
SMILESCC(=O)N(c1ccccc1)[C@H]1CN([C@@H](C(=O)O)C(C)C)C1=O
InChIInChI=1S/C16H20N2O4/c1-10(2)14(16(21)22)17-9-13(15(17)20)18(11(3)19)12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyKOWIFLHGRIDJGQ-UONOGXRCSA-N
MW304.35 g/mol
LogP1.36
Rot. Bonds5

About (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid (PubChem CID 18598687) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid
PubChem CID18598687
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid
SMILESCC(=O)N(c1ccccc1)[C@H]1CN([C@@H](C(=O)O)C(C)C)C1=O
InChIInChI=1S/C16H20N2O4/c1-10(2)14(16(21)22)17-9-13(15(17)20)18(11(3)19)12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyKOWIFLHGRIDJGQ-UONOGXRCSA-N
XLogP1.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid (CID 18598687) is (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid is CC(=O)N(c1ccccc1)[C@H]1CN([C@@H](C(=O)O)C(C)C)C1=O.
What is the InChIKey of (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
The InChIKey is KOWIFLHGRIDJGQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(2)14(16(21)22)17-9-13(15(17)20)18(11(3)19)12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-(N-acetylanilino)-2-oxoazetidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 18598687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).