(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid

C15H20ClNO4 — CID 61143813

IUPAC(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cl)cc1CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)13(14(19)20)17-12(18)8-9-7-10(16)5-6-11(9)21-4/h5-7,13H,8H2,1-4H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyGGQUUHAGSMPASH-CYBMUJFWSA-N
MW313.78 g/mol
LogP2.51
Rot. Bonds5

About (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61143813) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61143813
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cl)cc1CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)13(14(19)20)17-12(18)8-9-7-10(16)5-6-11(9)21-4/h5-7,13H,8H2,1-4H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyGGQUUHAGSMPASH-CYBMUJFWSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208
2-(5-chloro-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65312632
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107563797
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]hexanoic acid
CID 107144268
2-(5-chloro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 8866171
2-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 113351921
2-(5-chloro-2-methoxyphenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9092722
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
(2R)-2-[3-(2,4-dichlorophenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926441
2-(5-chloro-2-methoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801277
2-(5-chloro-2-methoxyphenyl)-N-ethoxyacetamide
CID 60700587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 61143813) is (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid is COc1ccc(Cl)cc1CC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is GGQUUHAGSMPASH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-15(2,3)13(14(19)20)17-12(18)8-9-7-10(16)5-6-11(9)21-4/h5-7,13H,8H2,1-4H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).