(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid

C11H9ClFNO5 — CID 113226112

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H9ClFNO5/c12-5-2-1-3-6(13)9(5)10(17)14-7(11(18)19)4-8(15)16/h1-3,7H,4H2,(H,14,17)(H,15,16)(H,18,19)/t7-/m0/s1
InChIKeyBYOWKCBJKKFWJP-ZETCQYMHSA-N
MW289.65 g/mol
LogP1.14
Rot. Bonds5

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid (PubChem CID 113226112) has the molecular formula C11H9ClFNO5 and a molecular weight of 289.65 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
PubChem CID113226112
Molecular FormulaC11H9ClFNO5
Molecular Weight289.65 g/mol
Exact Mass289.02
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H9ClFNO5/c12-5-2-1-3-6(13)9(5)10(17)14-7(11(18)19)4-8(15)16/h1-3,7H,4H2,(H,14,17)(H,15,16)(H,18,19)/t7-/m0/s1
InChIKeyBYOWKCBJKKFWJP-ZETCQYMHSA-N
XLogP1.14
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.65
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432117
2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
CID 82364517
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
CID 107013469
2-chloro-6-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920045
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
2-chloro-6-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252320
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid (CID 113226112) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid?
The InChIKey is BYOWKCBJKKFWJP-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H9ClFNO5/c12-5-2-1-3-6(13)9(5)10(17)14-7(11(18)19)4-8(15)16/h1-3,7H,4H2,(H,14,17)(H,15,16)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid has a molecular weight of 289.65 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid is sourced from PubChem (CID 113226112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).