(3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-chlorophenyl)butanoic acid

(3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-chlorophenyl)butanoic acid

CAS: 218608-95-8

Formula: C15H20ClNO4

SMILES: CC(C)(C)OC(=O)N[C@H](CC(O)=O)CC1=CC=CC=C1Cl

IUPAC: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-chlorophenyl)butanoic acid

InChI: InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

Composition: C (57.42%), H (6.42%), Cl (11.30%), N (4.46%), O (20.40%)

Molar Mass: 313.78

Atom Count: 41

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	313.1080858
Formal Charge	0
FSP3	0.47
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	UBRPCCFLMVZEKN-NSHDSACASA-N
Lipinski's Rule of Five	1
Molar Refractivity	79.42
Topological Polar Surface Area	75.63
Polarizability	31.25
Ring Count	1
Rotatable Bond Count	7

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