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

C13H16FN5O8S2 — CID 171319130

IUPAC2-[[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
SMILESCC(C)(ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CF)c1csc(N)n1)C(=O)O
InChIInChI=1S/C13H16FN5O8S2/c1-13(2,11(22)23)27-18-7(5-4-28-12(15)16-5)9(20)17-8-6(3-14)19(10(8)21)29(24,25)26/h4,6,8H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)(H,24,25,26)/t6-,8+/m1/s1
InChIKeyKPWFIMFDPNMFGJ-SVRRBLITSA-N
MW453.43 g/mol
LogP-1.22
Rot. Bonds8

About 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

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 (PubChem CID 171319130) has the molecular formula C13H16FN5O8S2 and a molecular weight of 453.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID171319130
Molecular FormulaC13H16FN5O8S2
Molecular Weight453.43 g/mol
Exact Mass453.04
IUPAC Name2-[[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
SMILESCC(C)(ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CF)c1csc(N)n1)C(=O)O
InChIInChI=1S/C13H16FN5O8S2/c1-13(2,11(22)23)27-18-7(5-4-28-12(15)16-5)9(20)17-8-6(3-14)19(10(8)21)29(24,25)26/h4,6,8H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)(H,24,25,26)/t6-,8+/m1/s1
InChIKeyKPWFIMFDPNMFGJ-SVRRBLITSA-N
XLogP-1.22
TPSA201.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 13470809
2-[[2-[[(2R,3R)-2-(acetyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88627480
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
CID 19992087
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(cyanomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88628637
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(propan-2-ylamino)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic acid
CID 167171382
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-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118379929
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)-[2-[[(2R,3S)-2-[(3-aminopyrazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118380033
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 139321957
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(3-methyl-1,2,4-triazol-1-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118379702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CF)c1csc(N)n1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is KPWFIMFDPNMFGJ-SVRRBLITSA-N. The full InChI is InChI=1S/C13H16FN5O8S2/c1-13(2,11(22)23)27-18-7(5-4-28-12(15)16-5)9(20)17-8-6(3-14)19(10(8)21)29(24,25)26/h4,6,8H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)(H,24,25,26)/t6-,8+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.43 g/mol, XLogP of -1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171319130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).