(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid

C17H20N2O6 — CID 175528677

IUPAC(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
SMILESCOC(=O)N(C)[C@@H](CCCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C17H20N2O6/c1-18(17(24)25-2)13(16(22)23)9-5-6-10-19-14(20)11-7-3-4-8-12(11)15(19)21/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyLZYPFUURDLBKAK-ZDUSSCGKSA-N
MW348.36 g/mol
LogP1.60
Rot. Bonds7

About (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid

(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid (PubChem CID 175528677) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
PubChem CID175528677
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
SMILESCOC(=O)N(C)[C@@H](CCCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C17H20N2O6/c1-18(17(24)25-2)13(16(22)23)9-5-6-10-19-14(20)11-7-3-4-8-12(11)15(19)21/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyLZYPFUURDLBKAK-ZDUSSCGKSA-N
XLogP1.60
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528679
methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate
CID 138972413
methyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-methylcarbamate
CID 170984962
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 56948937
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715
2-[4-[methyl(1-phenylethyl)amino]butyl]isoindole-1,3-dione
CID 18088905
(2R)-8-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenyloctanamide
CID 164676175

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid (CID 175528677) is (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid is COC(=O)N(C)[C@@H](CCCCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid?
The InChIKey is LZYPFUURDLBKAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-18(17(24)25-2)13(16(22)23)9-5-6-10-19-14(20)11-7-3-4-8-12(11)15(19)21/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid?
(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid has a molecular weight of 348.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid is sourced from PubChem (CID 175528677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).