ISDA: 6IH0

Structural Complex

Chemical ID: A5U

IUPAC Name: methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C11 H22 N2 O4

Molecular weight: 246.303

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	methyl (2~{S})-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H22N2O4/c1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6/h7H,12H2,1-6H3,(H,13,15)/t7-/m1/s1
InChIKey	InChI	1.03	UTWVEOUYCGZORL-SSDOTTSWSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C
SMILES	CACTVS	3.385	COC(=O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)OC(=O)NC(C)(C)C(C(=O)OC)N

Chemical Database Mapping