2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid

C16H32N2O3 — CID 107474413

IUPAC2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
SMILESCCC(CC)C(C)NC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-7-12(8-2)11(3)18-15(21)17-10-13(14(19)20)9-16(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyFLAWTSKOIISAPO-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.25
Rot. Bonds8

About 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid

2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474413) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
PubChem CID107474413
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
SMILESCCC(CC)C(C)NC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-7-12(8-2)11(3)18-15(21)17-10-13(14(19)20)9-16(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyFLAWTSKOIISAPO-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166964
2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474717
4,4-dimethyl-2-[(2-methylbutan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 107473764
4,4-dimethyl-2-[(3-methylpentan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 106330622
2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473759
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107475516
2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474753
2-[(2-methylpentan-3-ylcarbamoylamino)methyl]butanoic acid
CID 65223057
2-[(2-methoxyethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473771
2-[[2-[ethyl(methyl)amino]ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474332

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid (CID 107474413) is 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid is CCC(CC)C(C)NC(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is FLAWTSKOIISAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-7-12(8-2)11(3)18-15(21)17-10-13(14(19)20)9-16(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid?
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 300.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).