(2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid

C17H30N4O4 — CID 59408656

IUPAC(2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O4/c1-17(2,3)25-15(22)12-21(11-14-19-8-10-20(14)4)9-6-5-7-13(18)16(23)24/h8,10,13H,5-7,9,11-12,18H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyNKMYDQZMTAGJRT-ZDUSSCGKSA-N
MW354.45 g/mol
LogP1.15
Rot. Bonds10

About (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid

(2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid (PubChem CID 59408656) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid
PubChem CID59408656
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name(2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O4/c1-17(2,3)25-15(22)12-21(11-14-19-8-10-20(14)4)9-6-5-7-13(18)16(23)24/h8,10,13H,5-7,9,11-12,18H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyNKMYDQZMTAGJRT-ZDUSSCGKSA-N
XLogP1.15
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Glyoxal-lysine dimer
CID 46878529
2-Amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid
CID 25204059
Tert-butyl 1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]cyclopentane-1-carboxylate
CID 56806100
6-{1-[(5s)-5-Ammonio-6-oxido-6-oxohexyl]imidazolium-3-yl}-l-norleucinate
CID 129887615
(5S)-5-[(3-methylimidazol-3-ium-1-yl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134856431
1-Decyl-3-methylimidazolium lysinate
CID 166594882
1-Butyl-3-vinylimidazolium lysinate
CID 167713548
2-Amino-8-imidazol-1-yl-octanoic acid; hydrochloride
CID 12870511
3-Ethyl-1-methyl-1H-imidazol-3-ium L-lysinate
CID 11846059
5-(1H-imidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 16129071
(1H-imidazol-1-yl)hexanoic acid
CID 20260582
2-Amino-6-imidazol-1-ylhexanoic acid
CID 22401135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid (CID 59408656) is (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid is Cn1ccnc1CN(CCCC[C@H](N)C(=O)O)CC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid?
The InChIKey is NKMYDQZMTAGJRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-17(2,3)25-15(22)12-21(11-14-19-8-10-20(14)4)9-6-5-7-13(18)16(23)24/h8,10,13H,5-7,9,11-12,18H2,1-4H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid?
(2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid has a molecular weight of 354.45 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(1-methylimidazol-2-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoic acid is sourced from PubChem (CID 59408656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).