2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid

C20H28N2O5 — CID 129468928

IUPAC2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCO[C@H]1C[C@@H](CC(=O)O)N(C(=O)c2ccc(C(=O)NCC(C)(C)C)cc2)C1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)12-21-18(25)13-5-7-14(8-6-13)19(26)22-11-16(27-4)9-15(22)10-17(23)24/h5-8,15-16H,9-12H2,1-4H3,(H,21,25)(H,23,24)/t15-,16-/m0/s1
InChIKeyKZLNZIJZCVVGOS-HOTGVXAUSA-N
MW376.45 g/mol
LogP2.17
Rot. Bonds6

About 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid

2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 129468928) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid
PubChem CID129468928
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCO[C@H]1C[C@@H](CC(=O)O)N(C(=O)c2ccc(C(=O)NCC(C)(C)C)cc2)C1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)12-21-18(25)13-5-7-14(8-6-13)19(26)22-11-16(27-4)9-15(22)10-17(23)24/h5-8,15-16H,9-12H2,1-4H3,(H,21,25)(H,23,24)/t15-,16-/m0/s1
InChIKeyKZLNZIJZCVVGOS-HOTGVXAUSA-N
XLogP2.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid (CID 129468928) is 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid is CO[C@H]1C[C@@H](CC(=O)O)N(C(=O)c2ccc(C(=O)NCC(C)(C)C)cc2)C1.
What is the InChIKey of 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The InChIKey is KZLNZIJZCVVGOS-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)12-21-18(25)13-5-7-14(8-6-13)19(26)22-11-16(27-4)9-15(22)10-17(23)24/h5-8,15-16H,9-12H2,1-4H3,(H,21,25)(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid?
2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid has a molecular weight of 376.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 129468928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).