(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid

C13H16BrNO4 — CID 46896557

IUPAC(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)NCc1ccccc1Br
InChIInChI=1S/C13H16BrNO4/c1-19-13(18)7-10(6-12(16)17)15-8-9-4-2-3-5-11(9)14/h2-5,10,15H,6-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyXAYWFTKDDFCFSM-JTQLQIEISA-N
MW330.18 g/mol
LogP1.95
Rot. Bonds7

About (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid

(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 46896557) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID46896557
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)NCc1ccccc1Br
InChIInChI=1S/C13H16BrNO4/c1-19-13(18)7-10(6-12(16)17)15-8-9-4-2-3-5-11(9)14/h2-5,10,15H,6-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyXAYWFTKDDFCFSM-JTQLQIEISA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
CID 69229098
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
CID 6543579
3-[2-(hydroxymethyl)anilino]-5-methoxy-5-oxopentanoic acid
CID 174393420
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
methyl 2-[(2-bromophenyl)methylsulfamoyl]acetate
CID 61414007
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
CID 107252268

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid (CID 46896557) is (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)C[C@H](CC(=O)O)NCc1ccccc1Br.
What is the InChIKey of (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is XAYWFTKDDFCFSM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-19-13(18)7-10(6-12(16)17)15-8-9-4-2-3-5-11(9)14/h2-5,10,15H,6-8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid?
(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 46896557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).