(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid

C16H20ClN3O3 — CID 97207100

IUPAC(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid
SMILESCOc1cccc(Cl)c1[C@@H](C(=O)O)N(C)Cc1c(C)n[nH]c1C
InChIInChI=1S/C16H20ClN3O3/c1-9-11(10(2)19-18-9)8-20(3)15(16(21)22)14-12(17)6-5-7-13(14)23-4/h5-7,15H,8H2,1-4H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyKEKBMLWNPVTKFX-HNNXBMFYSA-N
MW337.81 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid

(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid (PubChem CID 97207100) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid
PubChem CID97207100
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid
SMILESCOc1cccc(Cl)c1[C@@H](C(=O)O)N(C)Cc1c(C)n[nH]c1C
InChIInChI=1S/C16H20ClN3O3/c1-9-11(10(2)19-18-9)8-20(3)15(16(21)22)14-12(17)6-5-7-13(14)23-4/h5-7,15H,8H2,1-4H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyKEKBMLWNPVTKFX-HNNXBMFYSA-N
XLogP2.95
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid with MolForge

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Related Compounds

2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid
CID 72873742
(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid
CID 97202360
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 171321207
3-(2-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)-N-methylpropanamide
CID 45250325
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 2-methoxybenzoate
CID 75441351
2-(2-chloro-6-methoxyphenyl)-2-(methylamino)acetic acid
CID 104816514
2-(2-chloro-6-methoxyphenyl)-2-(4-fluoroanilino)acetic acid
CID 104816536
4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 103440294
(3R)-N-(3-chloro-4-methoxyphenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylbutanamide
CID 99786376
2-[acetyl(methyl)amino]-2-(2,6-dichlorophenyl)acetic acid
CID 63703488
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 104818478
4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 104817908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid?
The IUPAC name of (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid (CID 97207100) is (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid?
The canonical SMILES for (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid is COc1cccc(Cl)c1[C@@H](C(=O)O)N(C)Cc1c(C)n[nH]c1C.
What is the InChIKey of (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid?
The InChIKey is KEKBMLWNPVTKFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-9-11(10(2)19-18-9)8-20(3)15(16(21)22)14-12(17)6-5-7-13(14)23-4/h5-7,15H,8H2,1-4H3,(H,18,19)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid?
(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid has a molecular weight of 337.81 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 97207100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).