2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C14H19N5O5S — CID 172934433

IUPAC2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESC[C@@H]1NC2OC2[C@H]1NC(=O)/C(=N/OC(C)(C)C(=O)O)c1csc(N)n1
InChIInChI=1S/C14H19N5O5S/c1-5-7(9-11(16-5)23-9)18-10(20)8(6-4-25-13(15)17-6)19-24-14(2,3)12(21)22/h4-5,7,9,11,16H,1-3H3,(H2,15,17)(H,18,20)(H,21,22)/b19-8+/t5-,7-,9?,11?/m0/s1
InChIKeyZZJHXICMKWDRAV-RQRDMKGOSA-N
MW369.40 g/mol
LogP-0.49
Rot. Bonds6

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172934433) has the molecular formula C14H19N5O5S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID172934433
Molecular FormulaC14H19N5O5S
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC Name2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESC[C@@H]1NC2OC2[C@H]1NC(=O)/C(=N/OC(C)(C)C(=O)O)c1csc(N)n1
InChIInChI=1S/C14H19N5O5S/c1-5-7(9-11(16-5)23-9)18-10(20)8(6-4-25-13(15)17-6)19-24-14(2,3)12(21)22/h4-5,7,9,11,16H,1-3H3,(H2,15,17)(H,18,20)(H,21,22)/b19-8+/t5-,7-,9?,11?/m0/s1
InChIKeyZZJHXICMKWDRAV-RQRDMKGOSA-N
XLogP-0.49
TPSA151.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 139025899
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 175568359
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 171319130
tert-butyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 139025061
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 172974325
2-[[2-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 154507331
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-1-[hydroxy(methoxy)phosphoryl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 11744416
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 86740445
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 54021152
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[1-(2,2-dimethylpropanoyloxy)-2-methoxy-2-oxoethoxy]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88704738
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973540
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 14257313

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 172934433) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is C[C@@H]1NC2OC2[C@H]1NC(=O)/C(=N/OC(C)(C)C(=O)O)c1csc(N)n1.
What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is ZZJHXICMKWDRAV-RQRDMKGOSA-N. The full InChI is InChI=1S/C14H19N5O5S/c1-5-7(9-11(16-5)23-9)18-10(20)8(6-4-25-13(15)17-6)19-24-14(2,3)12(21)22/h4-5,7,9,11,16H,1-3H3,(H2,15,17)(H,18,20)(H,21,22)/b19-8+/t5-,7-,9?,11?/m0/s1.
What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 369.40 g/mol, XLogP of -0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S,4S)-3-methyl-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172934433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).