(2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid

C17H20N2O5 — CID 120614308

IUPAC(2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CN1C(=O)c2ccc(C)cc2C1=O)C(=O)O
InChIInChI=1S/C17H20N2O5/c1-3-4-5-13(17(23)24)18-14(20)9-19-15(21)11-7-6-10(2)8-12(11)16(19)22/h6-8,13H,3-5,9H2,1-2H3,(H,18,20)(H,23,24)/t13-/m0/s1
InChIKeyAFQRXINBPZDZAT-ZDUSSCGKSA-N
MW332.36 g/mol
LogP1.35
Rot. Bonds7

About (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid (PubChem CID 120614308) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid
PubChem CID120614308
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CN1C(=O)c2ccc(C)cc2C1=O)C(=O)O
InChIInChI=1S/C17H20N2O5/c1-3-4-5-13(17(23)24)18-14(20)9-19-15(21)11-7-6-10(2)8-12(11)16(19)22/h6-8,13H,3-5,9H2,1-2H3,(H,18,20)(H,23,24)/t13-/m0/s1
InChIKeyAFQRXINBPZDZAT-ZDUSSCGKSA-N
XLogP1.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119364791
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
5-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119234321
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylpentyl)acetamide
CID 3678187
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 39710283
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
N-(1-aminohexan-2-yl)-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 119666526
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
CID 107144458
N-(2-amino-2-ethylbutyl)-2-(5-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 119640987
2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 4763089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid (CID 120614308) is (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CN1C(=O)c2ccc(C)cc2C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid?
The InChIKey is AFQRXINBPZDZAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-4-5-13(17(23)24)18-14(20)9-19-15(21)11-7-6-10(2)8-12(11)16(19)22/h6-8,13H,3-5,9H2,1-2H3,(H,18,20)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120614308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).