1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C18H23N5O8S — CID 118379953

IUPAC1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N[C@@H]2CO)cs1
InChIInChI=1S/C18H23N5O8S/c1-17(2,3)30-16(29)22-15-20-9(7-32-15)11(23-31-18(4-5-18)14(27)28)13(26)21-10-8(6-24)19-12(10)25/h7-8,10,24H,4-6H2,1-3H3,(H,19,25)(H,21,26)(H,27,28)(H,20,22,29)/b23-11-/t8-,10+/m1/s1
InChIKeyXSGUEVXJRCCNRQ-ZAXLNLSJSA-N
MW469.48 g/mol
LogP-0.20
Rot. Bonds8

About 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 118379953) has the molecular formula C18H23N5O8S and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
PubChem CID118379953
Molecular FormulaC18H23N5O8S
Molecular Weight469.48 g/mol
Exact Mass469.13
IUPAC Name1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N[C@@H]2CO)cs1
InChIInChI=1S/C18H23N5O8S/c1-17(2,3)30-16(29)22-15-20-9(7-32-15)11(23-31-18(4-5-18)14(27)28)13(26)21-10-8(6-24)19-12(10)25/h7-8,10,24H,4-6H2,1-3H3,(H,19,25)(H,21,26)(H,27,28)(H,20,22,29)/b23-11-/t8-,10+/m1/s1
InChIKeyXSGUEVXJRCCNRQ-ZAXLNLSJSA-N
XLogP-0.20
TPSA188.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
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'}

Analyze 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid with MolForge

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Related Compounds

benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 118380072
butyl 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate
CID 88534123
benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 140689335
2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate
CID 170253200
tert-butyl 3-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 156631570
tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 172955850
benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate
CID 141462910
tert-butyl 3-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 165386300
2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 118393684
2-[(Z)-[2-[[(2R,3S)-2-[[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 118379974
tert-butyl 2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[(5-methyltetrazol-1-yl)methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoate
CID 118379883
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 89255936

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 118379953) is 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N[C@@H]2CO)cs1.
What is the InChIKey of 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?
The InChIKey is XSGUEVXJRCCNRQ-ZAXLNLSJSA-N. The full InChI is InChI=1S/C18H23N5O8S/c1-17(2,3)30-16(29)22-15-20-9(7-32-15)11(23-31-18(4-5-18)14(27)28)13(26)21-10-8(6-24)19-12(10)25/h7-8,10,24H,4-6H2,1-3H3,(H,19,25)(H,21,26)(H,27,28)(H,20,22,29)/b23-11-/t8-,10+/m1/s1.
What are the key properties of 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?
1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 469.48 g/mol, XLogP of -0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2-[[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 118379953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).