(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid

C11H12FNO4 — CID 107833177

IUPAC(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C11H12FNO4/c1-6-2-3-7(4-8(6)12)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyLTNSWSFDFYJZDO-VIFPVBQESA-N
MW241.22 g/mol
LogP0.31
Rot. Bonds4

About (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833177) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107833177
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C11H12FNO4/c1-6-2-3-7(4-8(6)12)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyLTNSWSFDFYJZDO-VIFPVBQESA-N
XLogP0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
3-fluoro-N-(2-hydroxypropyl)-4-methylbenzamide
CID 42919303
(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006812
3-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylbenzamide
CID 110888781
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
N-(2-amino-2-phenylethyl)-3-fluoro-4-methylbenzamide
CID 63120380
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
N-(2-aminopentyl)-3-fluoro-4-methylbenzamide
CID 115737742
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-fluoro-4-methylbenzamide
CID 43461480
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid (CID 107833177) is (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid is Cc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1F.
What is the InChIKey of (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is LTNSWSFDFYJZDO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12FNO4/c1-6-2-3-7(4-8(6)12)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 241.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).