(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid

C11H9BrFNO5 — CID 107949396

IUPAC(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H9BrFNO5/c12-6-3-5(1-2-7(6)13)10(17)14-8(11(18)19)4-9(15)16/h1-3,8H,4H2,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyOOBWBROGLOPCSA-QMMMGPOBSA-N
MW334.10 g/mol
LogP1.25
Rot. Bonds5

About (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid

(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid (PubChem CID 107949396) has the molecular formula C11H9BrFNO5 and a molecular weight of 334.10 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
PubChem CID107949396
Molecular FormulaC11H9BrFNO5
Molecular Weight334.10 g/mol
Exact Mass332.96
IUPAC Name(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H9BrFNO5/c12-6-3-5(1-2-7(6)13)10(17)14-8(11(18)19)4-9(15)16/h1-3,8H,4H2,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyOOBWBROGLOPCSA-QMMMGPOBSA-N
XLogP1.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
2-[(3-bromo-4-fluorobenzoyl)amino]-2-phenylacetic acid
CID 103790488
(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid
CID 114037388
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
3-bromo-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide
CID 103706839
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084
2-[(3-bromo-4-fluorobenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 107949412
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
CID 78910205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid (CID 107949396) is (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid?
The InChIKey is OOBWBROGLOPCSA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H9BrFNO5/c12-6-3-5(1-2-7(6)13)10(17)14-8(11(18)19)4-9(15)16/h1-3,8H,4H2,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid?
(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid has a molecular weight of 334.10 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid is sourced from PubChem (CID 107949396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).