(4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C23H24ClN7O10S — CID 57002600

IUPAC(4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCC(C)(ON=C(C(=O)N[C@@H]1C(=O)N[C@@H]1COC(N)=O)c1csc(NC(=O)CCl)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24ClN7O10S/c1-23(2,20(35)39-8-11-3-5-12(6-4-11)31(37)38)41-30-17(14-10-42-22(27-14)28-15(32)7-24)19(34)29-16-13(26-18(16)33)9-40-21(25)36/h3-6,10,13,16H,7-9H2,1-2H3,(H2,25,36)(H,26,33)(H,29,34)(H,27,28,32)/t13-,16+/m1/s1
InChIKeyXLPXJADUNXDEIM-CJNGLKHVSA-N
MW626.00 g/mol
LogP0.55
Rot. Bonds13

About (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

(4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 57002600) has the molecular formula C23H24ClN7O10S and a molecular weight of 626.00 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
PubChem CID57002600
Molecular FormulaC23H24ClN7O10S
Molecular Weight626.00 g/mol
Exact Mass625.10
IUPAC Name(4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCC(C)(ON=C(C(=O)N[C@@H]1C(=O)N[C@@H]1COC(N)=O)c1csc(NC(=O)CCl)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24ClN7O10S/c1-23(2,20(35)39-8-11-3-5-12(6-4-11)31(37)38)41-30-17(14-10-42-22(27-14)28-15(32)7-24)19(34)29-16-13(26-18(16)33)9-40-21(25)36/h3-6,10,13,16H,7-9H2,1-2H3,(H2,25,36)(H,26,33)(H,29,34)(H,27,28,32)/t13-,16+/m1/s1
InChIKeyXLPXJADUNXDEIM-CJNGLKHVSA-N
XLogP0.55
TPSA243.54 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.00
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate with MolForge

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Related Compounds

(4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 88627659
methyl 3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 14230744
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid
CID 54058058
(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid
CID 86740473
(2R,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 158741355
methyl (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 14230748
(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88628412
(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88629247
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 57236464
2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88628802
(2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88628798
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid
CID 88628185

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 57002600) is (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N[C@@H]1COC(N)=O)c1csc(NC(=O)CCl)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The InChIKey is XLPXJADUNXDEIM-CJNGLKHVSA-N. The full InChI is InChI=1S/C23H24ClN7O10S/c1-23(2,20(35)39-8-11-3-5-12(6-4-11)31(37)38)41-30-17(14-10-42-22(27-14)28-15(32)7-24)19(34)29-16-13(26-18(16)33)9-40-21(25)36/h3-6,10,13,16H,7-9H2,1-2H3,(H2,25,36)(H,26,33)(H,29,34)(H,27,28,32)/t13-,16+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?
(4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 626.00 g/mol, XLogP of 0.55, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[[2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 57002600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).