(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid

C12H21NO4 — CID 126442536

IUPAC(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)C1(C)COC1
InChIInChI=1S/C12H21NO4/c1-8(2)4-9(5-10(14)15)13-11(16)12(3)6-17-7-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyPSDYPBBJBDAXNQ-VIFPVBQESA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds6

About (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid

(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid (PubChem CID 126442536) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid
PubChem CID126442536
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)C1(C)COC1
InChIInChI=1S/C12H21NO4/c1-8(2)4-9(5-10(14)15)13-11(16)12(3)6-17-7-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyPSDYPBBJBDAXNQ-VIFPVBQESA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(carboxyamino)-5-methylhexanoic acid
CID 174574418
3-formamido-5-methylhexanoic acid
CID 83618480
(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
CID 165355470
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
3-methyl-N-[(2S)-2-morpholin-4-ylpropyl]oxetane-3-carboxamide
CID 129345062
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
(3R)-3-[(5-methoxyfuran-2-carbonyl)amino]-5-methylhexanoic acid
CID 126445271
2-methyl-1-(3-methyloxetan-3-yl)propan-1-one
CID 67476798
(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid
CID 126435853
3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide
CID 125445217
[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 122640384
1-N,1-N'-bis(1-hydroxy-4-methylpentan-2-yl)cyclohexane-1,1-dicarboxamide
CID 23141188

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid (CID 126442536) is (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)C1(C)COC1.
What is the InChIKey of (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid?
The InChIKey is PSDYPBBJBDAXNQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)4-9(5-10(14)15)13-11(16)12(3)6-17-7-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid?
(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 126442536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).