3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid

C11H22N2O4 — CID 66166964

IUPAC3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
SMILESCCC(CC)C(C)NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-8(5-2)7(3)13-11(17)12-6-9(14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyCQSNCEJGDSGIDM-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.56
Rot. Bonds7

About 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid

3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid (PubChem CID 66166964) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
PubChem CID66166964
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
SMILESCCC(CC)C(C)NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-8(5-2)7(3)13-11(17)12-6-9(14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyCQSNCEJGDSGIDM-UHFFFAOYSA-N
XLogP0.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474413
(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 107840287
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
(2S)-3-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-hydroxypropanoic acid
CID 107840915
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid
CID 63842379
(2S)-3-(1-cyclopropylpropan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 107840066
3-(1-cyclopentylethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166167
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
2-hydroxy-3-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]propanoic acid
CID 66164909

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid (CID 66166964) is 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid is CCC(CC)C(C)NC(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
The InChIKey is CQSNCEJGDSGIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-8(5-2)7(3)13-11(17)12-6-9(14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66166964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).