(3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid

C13H21NO5 — CID 65493277

IUPAC(3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1=COCCO1)CC(=O)O
InChIInChI=1S/C13H21NO5/c1-9(2)5-10(6-12(15)16)7-14-13(17)11-8-18-3-4-19-11/h8-10H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyDAIGZJZKCGHSSA-JTQLQIEISA-N
MW271.31 g/mol
LogP1.13
Rot. Bonds7

About (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid

(3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid (PubChem CID 65493277) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid
PubChem CID65493277
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1=COCCO1)CC(=O)O
InChIInChI=1S/C13H21NO5/c1-9(2)5-10(6-12(15)16)7-14-13(17)11-8-18-3-4-19-11/h8-10H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyDAIGZJZKCGHSSA-JTQLQIEISA-N
XLogP1.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid
CID 81067002
N-(2-hydroxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 43392740
N-[2-methyl-3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 115302597
2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)acetic acid
CID 28789456
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
CID 65494748
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65493090
(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65494915
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 13088123
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid (CID 65493277) is (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)C1=COCCO1)CC(=O)O.
What is the InChIKey of (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid?
The InChIKey is DAIGZJZKCGHSSA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(2)5-10(6-12(15)16)7-14-13(17)11-8-18-3-4-19-11/h8-10H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid?
(3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).