(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

C14H20N2O3 — CID 61161701

IUPAC(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)ccc1N
InChIInChI=1S/C14H20N2O3/c1-8-7-9(5-6-10(8)15)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,15H2,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyLXPYNAMMNVAXHE-LLVKDONJSA-N
MW264.32 g/mol
LogP1.81
Rot. Bonds3

About (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61161701) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61161701
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)ccc1N
InChIInChI=1S/C14H20N2O3/c1-8-7-9(5-6-10(8)15)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,15H2,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyLXPYNAMMNVAXHE-LLVKDONJSA-N
XLogP1.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(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
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388
(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927182
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734
2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61160435
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid
CID 103870959

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61161701) is (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is Cc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)ccc1N.
What is the InChIKey of (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is LXPYNAMMNVAXHE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-7-9(5-6-10(8)15)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,15H2,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61161701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).