(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid

C13H14BrNO3 — CID 683172

IUPAC(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NC1CC1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c14-9-3-1-8(2-4-9)12(16)7-11(13(17)18)15-10-5-6-10/h1-4,10-11,15H,5-7H2,(H,17,18)/t11-/m0/s1
InChIKeyDJLJVGVRVMHPTM-NSHDSACASA-N
MW312.16 g/mol
LogP2.23
Rot. Bonds6

About (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid

(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid (PubChem CID 683172) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid
PubChem CID683172
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NC1CC1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c14-9-3-1-8(2-4-9)12(16)7-11(13(17)18)15-10-5-6-10/h1-4,10-11,15H,5-7H2,(H,17,18)/t11-/m0/s1
InChIKeyDJLJVGVRVMHPTM-NSHDSACASA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
CID 63035692
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 7104150
(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 54569534
3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
CID 46929386
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanoic acid
CID 63038808
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid (CID 683172) is (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid is O=C(C[C@H](NC1CC1)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid?
The InChIKey is DJLJVGVRVMHPTM-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-9-3-1-8(2-4-9)12(16)7-11(13(17)18)15-10-5-6-10/h1-4,10-11,15H,5-7H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid?
(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 683172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).