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

C16H23NO3 — CID 62538832

IUPAC(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(C)c(CC(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-10-6-7-11(2)12(8-10)9-13(18)17-14(15(19)20)16(3,4)5/h6-8,14H,9H2,1-5H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyWUEZUFDCOPJZRN-CQSZACIVSA-N
MW277.36 g/mol
LogP2.46
Rot. Bonds4

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

(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 62538832) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID62538832
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(C)c(CC(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-10-6-7-11(2)12(8-10)9-13(18)17-14(15(19)20)16(3,4)5/h6-8,14H,9H2,1-5H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyWUEZUFDCOPJZRN-CQSZACIVSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
2-(2,5-dimethylphenyl)-N-(1-phenylethyl)acetamide
CID 43905087
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62539659
3-[[2-(2,5-dimethylphenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261589
2-(2,5-dimethylphenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920089
N-(1-chloro-4-methylpentan-3-yl)-2-(2,5-dimethylphenyl)acetamide
CID 106354683
5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid
CID 82854155
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 62538832) is (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid is Cc1ccc(C)c(CC(=O)N[C@H](C(=O)O)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is WUEZUFDCOPJZRN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-6-7-11(2)12(8-10)9-13(18)17-14(15(19)20)16(3,4)5/h6-8,14H,9H2,1-5H3,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62538832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).