2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid

C9H18N2O4 — CID 81084433

IUPAC2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
SMILESCCC(C)NC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4-6(2)10-9(14)11-7(5-15-3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyUZNBNURAENWJKZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.18
Rot. Bonds6

About 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid

2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid (PubChem CID 81084433) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
PubChem CID81084433
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
SMILESCCC(C)NC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-4-6(2)10-9(14)11-7(5-15-3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyUZNBNURAENWJKZ-UHFFFAOYSA-N
XLogP0.18
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 81085452
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
(2S)-2-(butan-2-ylcarbamoylamino)pentanoic acid
CID 107565859
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 81085433
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349
(2S)-4-hydroxy-2-(4-methoxybutan-2-ylcarbamoylamino)butanoic acid
CID 107828090
2-(1-ethoxypropan-2-ylcarbamoylamino)-5-methoxypentanoic acid
CID 81086320
(2R)-5-amino-2-(1-methoxypropan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107830456
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid (CID 81084433) is 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid is CCC(C)NC(=O)NC(COC)C(=O)O.
What is the InChIKey of 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid?
The InChIKey is UZNBNURAENWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4-6(2)10-9(14)11-7(5-15-3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid?
2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81084433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).