3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid

C14H27N3O4 — CID 106279290

IUPAC3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)NCC(C)(C)C(N)=O)CC(=O)O
InChIInChI=1S/C14H27N3O4/c1-9(2)5-10(6-11(18)19)7-16-13(21)17-8-14(3,4)12(15)20/h9-10H,5-8H2,1-4H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyVNFTVQVHUISDRJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.93
Rot. Bonds9

About 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid

3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid (PubChem CID 106279290) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
PubChem CID106279290
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)NCC(C)(C)C(N)=O)CC(=O)O
InChIInChI=1S/C14H27N3O4/c1-9(2)5-10(6-11(18)19)7-16-13(21)17-8-14(3,4)12(15)20/h9-10H,5-8H2,1-4H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyVNFTVQVHUISDRJ-UHFFFAOYSA-N
XLogP0.93
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
CID 103463142
(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 104764025
(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid
CID 106279144
(2R)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]butanedioic acid
CID 114167574
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-3-methyl-5-oxopentanoic acid
CID 106275549
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
CID 106340770

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid (CID 106279290) is 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)NCC(C)(C)C(N)=O)CC(=O)O.
What is the InChIKey of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
The InChIKey is VNFTVQVHUISDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-9(2)5-10(6-11(18)19)7-16-13(21)17-8-14(3,4)12(15)20/h9-10H,5-8H2,1-4H3,(H2,15,20)(H,18,19)(H2,16,17,21).
What are the key properties of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid?
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 106279290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).