(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid

C10H9F2NO4 — CID 107833479

IUPAC(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO4/c11-5-1-2-6(7(12)3-5)9(15)13-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyBSCHUTPNGXDIDL-QMMMGPOBSA-N
MW245.18 g/mol
LogP0.14
Rot. Bonds4

About (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833479) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107833479
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO4/c11-5-1-2-6(7(12)3-5)9(15)13-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyBSCHUTPNGXDIDL-QMMMGPOBSA-N
XLogP0.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2,4-difluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 110888862
3-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462
N-[3-(dimethylamino)-2-hydroxypropyl]-2,4-difluorobenzamide
CID 110281414
N-(2-amino-3-hydroxybutyl)-2,4-difluorobenzamide
CID 64540190
N-(3-amino-2-hydroxy-3-oxopropyl)-4-chloro-2-fluorobenzamide
CID 107261069
2,4-difluoro-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120832356
N-(2-aminopentyl)-2,4-difluorobenzamide
CID 115737778
(2S)-3-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833775
3-[(2,4-dibromobenzoyl)amino]-2-hydroxypropanoic acid
CID 107938123
2,4-difluoro-N-(3-methyl-2-oxobutyl)benzamide
CID 64996923
3-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62675482

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid (CID 107833479) is (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is BSCHUTPNGXDIDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F2NO4/c11-5-1-2-6(7(12)3-5)9(15)13-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 245.18 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).