3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid

C9H19N3O3 — CID 83019637

IUPAC3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)NN(C)C
InChIInChI=1S/C9H19N3O3/c1-6(2)7(5-8(13)14)10-9(15)11-12(3)4/h6-7H,5H2,1-4H3,(H,13,14)(H2,10,11,15)
InChIKeySGKUKRTYPZNKTJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.26
Rot. Bonds5

About 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid

3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid (PubChem CID 83019637) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid
PubChem CID83019637
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)NN(C)C
InChIInChI=1S/C9H19N3O3/c1-6(2)7(5-8(13)14)10-9(15)11-12(3)4/h6-7H,5H2,1-4H3,(H,13,14)(H2,10,11,15)
InChIKeySGKUKRTYPZNKTJ-UHFFFAOYSA-N
XLogP0.26
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-4-methylpentanoic acid
CID 22460001
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553125
(3R)-4-methyl-3-(methylamino)pentanoic acid;hydrochloride
CID 87833179
2-(dimethylaminocarbamoylamino)butanoic acid
CID 83018515
4-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]pentanoic acid
CID 83020487
3-(3-aminopropanoylamino)-4-methylpentanoic acid
CID 115558661
4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589431
(3S)-3-[[(2S)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 155020656
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 134579845
4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid
CID 114265027
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetic acid
CID 61480028

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid (CID 83019637) is 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid is CC(C)C(CC(=O)O)NC(=O)NN(C)C.
What is the InChIKey of 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid?
The InChIKey is SGKUKRTYPZNKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-6(2)7(5-8(13)14)10-9(15)11-12(3)4/h6-7H,5H2,1-4H3,(H,13,14)(H2,10,11,15).
What are the key properties of 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid?
3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid has a molecular weight of 217.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 83019637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).