2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid

C11H22N2O4 — CID 54995171

IUPAC2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N(CCO)C(C)C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)9(10(15)16)12-11(17)13(5-6-14)8(3)4/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16)
InChIKeySZUNMFJZZBHQOH-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.51
Rot. Bonds6

About 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid

2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 54995171) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID54995171
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N(CCO)C(C)C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)9(10(15)16)12-11(17)13(5-6-14)8(3)4/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16)
InChIKeySZUNMFJZZBHQOH-UHFFFAOYSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54998159
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
(2R)-3-hydroxy-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 80756986
(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
CID 54998790
2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
CID 82041809
(2R)-2-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-3-methylbutanoic acid
CID 104869582
(2S)-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-phenylacetic acid
CID 104899000
(2R)-2-[[propan-2-yl(propyl)carbamoyl]amino]propanoic acid
CID 78972056
(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 107839205
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084788
2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 54997021
2-[[3-[2-hydroxyethyl(methyl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoic acid
CID 82043239

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid (CID 54995171) is 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)N(CCO)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is SZUNMFJZZBHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-7(2)9(10(15)16)12-11(17)13(5-6-14)8(3)4/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16).
What are the key properties of 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid?
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54995171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).