3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid

C12H24N2O3 — CID 81072494

IUPAC3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCC(C)C)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-10(7-11(15)16)8-14-12(17)13-6-5-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyYYZQGRAQMAVZPH-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.83
Rot. Bonds8

About 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid

3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid (PubChem CID 81072494) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
PubChem CID81072494
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCC(C)C)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-10(7-11(15)16)8-14-12(17)13-6-5-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyYYZQGRAQMAVZPH-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
CID 114618121
1,3-bis(3-methylbutyl)urea
CID 22563958
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323
3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
CID 81066484
3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid
CID 81069528
3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid
CID 81067819
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 106326379
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid (CID 81072494) is 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid is CCC(CNC(=O)NCCC(C)C)CC(=O)O.
What is the InChIKey of 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is YYZQGRAQMAVZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-10(7-11(15)16)8-14-12(17)13-6-5-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid?
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81072494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).