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

C15H21NO3 — CID 61144757

IUPAC(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C)cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-9-6-10(2)8-11(7-9)13(17)16-12(14(18)19)15(3,4)5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyNCTXBZMBSBBBCY-GFCCVEGCSA-N
MW263.34 g/mol
LogP2.53
Rot. Bonds3

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

(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61144757) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61144757
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C)cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-9-6-10(2)8-11(7-9)13(17)16-12(14(18)19)15(3,4)5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyNCTXBZMBSBBBCY-GFCCVEGCSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-amino-5-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927249
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2S)-3,3-dimethyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 61144659
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61144757) is (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid is Cc1cc(C)cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is NCTXBZMBSBBBCY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-6-10(2)8-11(7-9)13(17)16-12(14(18)19)15(3,4)5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).