2-(3-methylbutanamido)benzoic acid

2-(3-methylbutanamido)benzoic acid

CAS: 166597-79-1

Formula: C12H15NO3

SMILES: CC(C)CC(=O)NC1=C(C=CC=C1)C(O)=O

IUPAC: 2-(3-methylbutanamido)benzoic acid

InChI: InChI=1S/C12H15NO3/c1-8(2)7-11(14)13-10-6-4-3-5-9(10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)

Composition: C (65.14%), H (6.83%), N (6.33%), O (21.69%)

Molar Mass: 221.256

Atom Count: 31

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	221.105193347
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	DTQUMXBRQRHDIL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	61.95
Topological Polar Surface Area	66.4
Polarizability	23.07
Ring Count	1
Rotatable Bond Count	4

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95%	<5 Days	166597-79-1		$1,700.00-$2,860.00$1,700.00$2,200.00$2,860.00