3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid

C9H18N2O4 — CID 66164883

IUPAC3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCC(C)N(C)C(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4-6(2)11(3)9(15)10-5-7(12)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyBTBUQYGBGJEXPF-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.13
Rot. Bonds5

About 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid

3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 66164883) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID66164883
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCC(C)N(C)C(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4-6(2)11(3)9(15)10-5-7(12)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,10,15)(H,13,14)
InChIKeyBTBUQYGBGJEXPF-UHFFFAOYSA-N
XLogP-0.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid (CID 66164883) is 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid is CCC(C)N(C)C(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is BTBUQYGBGJEXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4-6(2)11(3)9(15)10-5-7(12)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,10,15)(H,13,14).
What are the key properties of 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66164883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).