(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid

C13H17NO3 — CID 2393671

IUPAC(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyDGRVECXJCRCMGT-NSHDSACASA-N
MW235.28 g/mol
LogP1.83
Rot. Bonds4

About (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid

(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid (PubChem CID 2393671) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
PubChem CID2393671
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyDGRVECXJCRCMGT-NSHDSACASA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
2-[methyl-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]propanoic acid
CID 119358802
2-methyl-N-[3-methyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]benzamide
CID 78774636
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119369297
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
1-[(2-methylbenzoyl)amino]ethylphosphanide
CID 156861334
3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid
CID 119170260
N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 99845714

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid (CID 2393671) is (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid is Cc1ccccc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid?
The InChIKey is DGRVECXJCRCMGT-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 2393671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).