S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate

C16H19N3O7S — CID 23035728

IUPACS-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate
SMILESCOC1CN(SC(=O)CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H19N3O7S/c1-25-13-9-18(15(13)21)27-14(20)3-2-8-17-16(22)26-10-11-4-6-12(7-5-11)19(23)24/h4-7,13H,2-3,8-10H2,1H3,(H,17,22)
InChIKeyHGZJPSZTHMTWJS-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.63
Rot. Bonds9

About S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate

S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate (PubChem CID 23035728) has the molecular formula C16H19N3O7S and a molecular weight of 397.41 g/mol. Its IUPAC name is S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate.

Molecular Properties

Compound NameS-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate
PubChem CID23035728
Molecular FormulaC16H19N3O7S
Molecular Weight397.41 g/mol
Exact Mass397.09
IUPAC NameS-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate
SMILESCOC1CN(SC(=O)CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H19N3O7S/c1-25-13-9-18(15(13)21)27-14(20)3-2-8-17-16(22)26-10-11-4-6-12(7-5-11)19(23)24/h4-7,13H,2-3,8-10H2,1H3,(H,17,22)
InChIKeyHGZJPSZTHMTWJS-UHFFFAOYSA-N
XLogP1.63
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
CID 71275712
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10342175
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57008723
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466

Frequently Asked Questions

What is the IUPAC name of S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate?
The IUPAC name of S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate (CID 23035728) is S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate.
What is the SMILES notation for S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate?
The canonical SMILES for S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate is COC1CN(SC(=O)CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate?
The InChIKey is HGZJPSZTHMTWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7S/c1-25-13-9-18(15(13)21)27-14(20)3-2-8-17-16(22)26-10-11-4-6-12(7-5-11)19(23)24/h4-7,13H,2-3,8-10H2,1H3,(H,17,22).
What are the key properties of S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate?
S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate has a molecular weight of 397.41 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methoxy-2-oxoazetidin-1-yl) 4-[(4-nitrophenyl)methoxycarbonylamino]butanethioate is sourced from PubChem (CID 23035728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).