(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

C15H17BrN2O4 — CID 125120844

IUPAC(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C15H17BrN2O4/c1-9(15(21)22)17(2)13(19)10-7-8-18(14(10)20)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m0/s1
InChIKeyAZGGCEYRUOKNIV-UWVGGRQHSA-N
MW369.22 g/mol
LogP1.73
Rot. Bonds4

About (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (PubChem CID 125120844) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
PubChem CID125120844
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C15H17BrN2O4/c1-9(15(21)22)17(2)13(19)10-7-8-18(14(10)20)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m0/s1
InChIKeyAZGGCEYRUOKNIV-UWVGGRQHSA-N
XLogP1.73
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120843
1-(2-bromophenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)-2-oxopyrrolidine-3-carboxamide
CID 75455510
2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 124703151
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368549
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120506040
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355870
1-(2-bromophenyl)-N-(2-hydroxy-2-phenylethyl)-2-oxopyrrolidine-3-carboxamide
CID 112834405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (CID 125120844) is (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is AZGGCEYRUOKNIV-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-9(15(21)22)17(2)13(19)10-7-8-18(14(10)20)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 369.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 125120844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).