(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride

C16H17ClN2O4 — CID 139910601

IUPAC(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride
SMILESCC[C@@H](C(=O)[C@@](N)(CC)C(=O)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17ClN2O4/c1-3-11(12(20)16(18,4-2)15(17)23)19-13(21)9-7-5-6-8-10(9)14(19)22/h5-8,11H,3-4,18H2,1-2H3/t11-,16-/m0/s1
InChIKeyZSTYLQGLCRWXJO-ZBEGNZNMSA-N
MW336.78 g/mol
LogP1.50
Rot. Bonds6

About (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride

(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride (PubChem CID 139910601) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride.

Molecular Properties

Compound Name(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride
PubChem CID139910601
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride
SMILESCC[C@@H](C(=O)[C@@](N)(CC)C(=O)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17ClN2O4/c1-3-11(12(20)16(18,4-2)15(17)23)19-13(21)9-7-5-6-8-10(9)14(19)22/h5-8,11H,3-4,18H2,1-2H3/t11-,16-/m0/s1
InChIKeyZSTYLQGLCRWXJO-ZBEGNZNMSA-N
XLogP1.50
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]isoindole-1,3-dione
CID 40632030
2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione
CID 87563404
2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
CID 22959420
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
CID 143996703
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
6-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-5-oxoheptanoic acid;methane
CID 158816585
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride?
The IUPAC name of (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride (CID 139910601) is (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride.
What is the SMILES notation for (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride?
The canonical SMILES for (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride is CC[C@@H](C(=O)[C@@](N)(CC)C(=O)Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride?
The InChIKey is ZSTYLQGLCRWXJO-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-3-11(12(20)16(18,4-2)15(17)23)19-13(21)9-7-5-6-8-10(9)14(19)22/h5-8,11H,3-4,18H2,1-2H3/t11-,16-/m0/s1.
What are the key properties of (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride?
(2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride has a molecular weight of 336.78 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-4-(1,3-dioxoisoindol-2-yl)-2-ethyl-3-oxohexanoyl chloride is sourced from PubChem (CID 139910601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).