2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid

C12H24N2O3 — CID 80540549

IUPAC2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)CC(C)NC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)7-10(4)14-12(17)13-6-5-9(3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDIPFUTCYRANREU-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.83
Rot. Bonds7

About 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid

2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid (PubChem CID 80540549) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
PubChem CID80540549
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)CC(C)NC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)7-10(4)14-12(17)13-6-5-9(3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDIPFUTCYRANREU-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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

4-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 80540820
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 104829285
4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid
CID 80540831
2-[(4-methylpentan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 65223798
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 78972526
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 80540877
(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
2-methyl-4-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 80541843

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid (CID 80540549) is 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid is CC(C)CC(C)NC(=O)NCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is DIPFUTCYRANREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)7-10(4)14-12(17)13-6-5-9(3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid?
2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80540549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).