4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid

C13H17NO5 — CID 115122591

IUPAC4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
SMILESCc1cc2c(cc1NCC(O)CCC(=O)O)OCO2
InChIInChI=1S/C13H17NO5/c1-8-4-11-12(19-7-18-11)5-10(8)14-6-9(15)2-3-13(16)17/h4-5,9,14-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyMZPUQJJLLGWUCH-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.36
Rot. Bonds6

About 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid

4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid (PubChem CID 115122591) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
PubChem CID115122591
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
SMILESCc1cc2c(cc1NCC(O)CCC(=O)O)OCO2
InChIInChI=1S/C13H17NO5/c1-8-4-11-12(19-7-18-11)5-10(8)14-6-9(15)2-3-13(16)17/h4-5,9,14-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyMZPUQJJLLGWUCH-UHFFFAOYSA-N
XLogP1.36
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
CID 168640654
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
2-(aminomethyl)-3-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115187485
2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
CID 167856891

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid?
The IUPAC name of 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid (CID 115122591) is 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid.
What is the SMILES notation for 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid?
The canonical SMILES for 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid is Cc1cc2c(cc1NCC(O)CCC(=O)O)OCO2.
What is the InChIKey of 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid?
The InChIKey is MZPUQJJLLGWUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8-4-11-12(19-7-18-11)5-10(8)14-6-9(15)2-3-13(16)17/h4-5,9,14-15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid?
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid is sourced from PubChem (CID 115122591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).