(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid

C16H16ClNO3 — CID 100522260

IUPAC(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(C)c1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C16H16ClNO3/c1-11(16(19)20)18(2)14-10-12(17)8-9-15(14)21-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyWFBGXTDWBKLKFE-NSHDSACASA-N
MW305.76 g/mol
LogP4.04
Rot. Bonds5

About (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid

(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid (PubChem CID 100522260) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid
PubChem CID100522260
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(C)c1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C16H16ClNO3/c1-11(16(19)20)18(2)14-10-12(17)8-9-15(14)21-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyWFBGXTDWBKLKFE-NSHDSACASA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
CID 100554122
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-(4-chloro-2-phenoxyphenoxy)propanoyl chloride
CID 154426140
N-(5-chloro-2-phenoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2955324
N-(5-chloro-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-fluoroacetamide
CID 122591164
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate
CID 21147096
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid?
The IUPAC name of (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid (CID 100522260) is (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid?
The canonical SMILES for (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid is C[C@@H](C(=O)O)N(C)c1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid?
The InChIKey is WFBGXTDWBKLKFE-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11(16(19)20)18(2)14-10-12(17)8-9-15(14)21-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid?
(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid has a molecular weight of 305.76 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid is sourced from PubChem (CID 100522260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).