3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid

C9H18N2O4 — CID 66173440

IUPAC3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCCC(C)NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4-6(2)11-8(14)10-5-9(3,15)7(12)13/h6,15H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyMHLSWIBBPAVXOM-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.08
Rot. Bonds5

About 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid

3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66173440) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID66173440
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCCC(C)NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4-6(2)11-8(14)10-5-9(3,15)7(12)13/h6,15H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyMHLSWIBBPAVXOM-UHFFFAOYSA-N
XLogP-0.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-methyl-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 66177031
2-hydroxy-2-methyl-3-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 66176778
3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 82938494
3-[[2-(butan-2-ylamino)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175333
3-(1-cyclohexylethylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66175537
3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177641
3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66176137
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
4-(hexan-2-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001833
3-(2-ethylhexylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 107817453
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175335
2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid
CID 66177213

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid (CID 66173440) is 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid is CCC(C)NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is MHLSWIBBPAVXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4-6(2)11-8(14)10-5-9(3,15)7(12)13/h6,15H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66173440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).