(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid

C14H28N2O4 — CID 104764025

IUPAC(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
SMILESCOC(C)(C)CNC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H28N2O4/c1-10(2)6-11(7-12(17)18)8-15-13(19)16-9-14(3,4)20-5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyKOXXFBLVQDURMI-NSHDSACASA-N
MW288.39 g/mol
LogP1.85
Rot. Bonds9

About (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid

(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid (PubChem CID 104764025) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
PubChem CID104764025
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
SMILESCOC(C)(C)CNC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H28N2O4/c1-10(2)6-11(7-12(17)18)8-15-13(19)16-9-14(3,4)20-5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyKOXXFBLVQDURMI-NSHDSACASA-N
XLogP1.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
CID 103463142
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
CID 82941576
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920
5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
CID 106340770
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid (CID 104764025) is (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid is COC(C)(C)CNC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
The InChIKey is KOXXFBLVQDURMI-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N2O4/c1-10(2)6-11(7-12(17)18)8-15-13(19)16-9-14(3,4)20-5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104764025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).