(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

C17H21BrN2O4 — CID 119364643

IUPAC(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCN(c2cccc(Br)c2)C1=O)C(=O)O
InChIInChI=1S/C17H21BrN2O4/c1-10(2)8-14(17(23)24)19-15(21)13-6-7-20(16(13)22)12-5-3-4-11(18)9-12/h3-5,9-10,13-14H,6-8H2,1-2H3,(H,19,21)(H,23,24)/t13?,14-/m1/s1
InChIKeyWXRMDLQRTMYYOL-ARLHGKGLSA-N
MW397.27 g/mol
LogP2.42
Rot. Bonds6

About (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119364643) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119364643
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCN(c2cccc(Br)c2)C1=O)C(=O)O
InChIInChI=1S/C17H21BrN2O4/c1-10(2)8-14(17(23)24)19-15(21)13-6-7-20(16(13)22)12-5-3-4-11(18)9-12/h3-5,9-10,13-14H,6-8H2,1-2H3,(H,19,21)(H,23,24)/t13?,14-/m1/s1
InChIKeyWXRMDLQRTMYYOL-ARLHGKGLSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363163
(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
CID 100647443
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
N-(2-amino-1-cyclopropylethyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119614281
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120614725
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
CID 55876146
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (CID 119364643) is (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C1CCN(c2cccc(Br)c2)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is WXRMDLQRTMYYOL-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-10(2)8-14(17(23)24)19-15(21)13-6-7-20(16(13)22)12-5-3-4-11(18)9-12/h3-5,9-10,13-14H,6-8H2,1-2H3,(H,19,21)(H,23,24)/t13?,14-/m1/s1.
What are the key properties of (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 397.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).