2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate

C13H14BrNO4 — CID 8880148

IUPAC2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c1-8(16)7-19-13(18)9(2)15-12(17)10-3-5-11(14)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyZDZJPXMDZKLFKF-VIFPVBQESA-N
MW328.16 g/mol
LogP1.70
Rot. Bonds5

About 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate

2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8880148) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
PubChem CID8880148
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c1-8(16)7-19-13(18)9(2)15-12(17)10-3-5-11(14)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyZDZJPXMDZKLFKF-VIFPVBQESA-N
XLogP1.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880315
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880225
[(E)-3-phenylprop-2-enyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880448
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880198
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880494
4-bromo-N-(2-methylpropoxy)benzamide
CID 115410038
4-bromo-N-(3-chlorobutan-2-yl)benzamide
CID 131162953

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate (CID 8880148) is 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate is CC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is ZDZJPXMDZKLFKF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8(16)7-19-13(18)9(2)15-12(17)10-3-5-11(14)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate?
2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 328.16 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8880148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).