4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate

C11H14ClNO8 — CID 46179457

IUPAC4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCOC(=O)OC[C@H](N)C(=O)Cl
InChIInChI=1S/C11H14ClNO8/c1-18-8(14)2-3-9(15)19-4-5-20-11(17)21-6-7(13)10(12)16/h2-3,7H,4-6,13H2,1H3/b3-2+/t7-/m0/s1
InChIKeyAIAYIZRLERWPAP-AIYRYJHASA-N
MW323.69 g/mol
LogP-0.50
Rot. Bonds8

About 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 46179457) has the molecular formula C11H14ClNO8 and a molecular weight of 323.69 g/mol. Its IUPAC name is 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID46179457
Molecular FormulaC11H14ClNO8
Molecular Weight323.69 g/mol
Exact Mass323.04
IUPAC Name4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCOC(=O)OC[C@H](N)C(=O)Cl
InChIInChI=1S/C11H14ClNO8/c1-18-8(14)2-3-9(15)19-4-5-20-11(17)21-6-7(13)10(12)16/h2-3,7H,4-6,13H2,1H3/b3-2+/t7-/m0/s1
InChIKeyAIAYIZRLERWPAP-AIYRYJHASA-N
XLogP-0.50
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
CID 90254355
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 145267692
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate (CID 46179457) is 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCOC(=O)OC[C@H](N)C(=O)Cl.
What is the InChIKey of 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is AIAYIZRLERWPAP-AIYRYJHASA-N. The full InChI is InChI=1S/C11H14ClNO8/c1-18-8(14)2-3-9(15)19-4-5-20-11(17)21-6-7(13)10(12)16/h2-3,7H,4-6,13H2,1H3/b3-2+/t7-/m0/s1.
What are the key properties of 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 323.69 g/mol, XLogP of -0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(2S)-2-amino-3-chloro-3-oxopropoxy]carbonyloxyethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 46179457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).