2-(dimethylcarbamoylamino)-4-methylpentanoic acid

C9H18N2O3 — CID 61194019

IUPAC2-(dimethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)N(C)C)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-6(2)5-7(8(12)13)10-9(14)11(3)4/h6-7H,5H2,1-4H3,(H,10,14)(H,12,13)
InChIKeyHFZZQKDGUWMIAH-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.76
Rot. Bonds4

About 2-(dimethylcarbamoylamino)-4-methylpentanoic acid

2-(dimethylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 61194019) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(dimethylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(dimethylcarbamoylamino)-4-methylpentanoic acid
PubChem CID61194019
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-(dimethylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)N(C)C)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-6(2)5-7(8(12)13)10-9(14)11(3)4/h6-7H,5H2,1-4H3,(H,10,14)(H,12,13)
InChIKeyHFZZQKDGUWMIAH-UHFFFAOYSA-N
XLogP0.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553217
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61195446
(2R)-2-[[ethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976183
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 78918601
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
(2R)-4-methyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]pentanoic acid
CID 103955202
2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54990579
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62002126

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(dimethylcarbamoylamino)-4-methylpentanoic acid (CID 61194019) is 2-(dimethylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(dimethylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(dimethylcarbamoylamino)-4-methylpentanoic acid is CC(C)CC(NC(=O)N(C)C)C(=O)O.
What is the InChIKey of 2-(dimethylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is HFZZQKDGUWMIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(2)5-7(8(12)13)10-9(14)11(3)4/h6-7H,5H2,1-4H3,(H,10,14)(H,12,13).
What are the key properties of 2-(dimethylcarbamoylamino)-4-methylpentanoic acid?
2-(dimethylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 61194019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).