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

C8H16N2O4 — CID 66166107

IUPAC3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
SMILESCCC(C)NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-3-5(2)10-8(14)9-4-6(11)7(12)13/h5-6,11H,3-4H2,1-2H3,(H,12,13)(H2,9,10,14)
InChIKeyDOMUJQCIJJXIJO-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.47
Rot. Bonds5

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

3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid (PubChem CID 66166107) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
PubChem CID66166107
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
SMILESCCC(C)NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-3-5(2)10-8(14)9-4-6(11)7(12)13/h5-6,11H,3-4H2,1-2H3,(H,12,13)(H2,9,10,14)
InChIKeyDOMUJQCIJJXIJO-UHFFFAOYSA-N
XLogP-0.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 107840287
3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166964
(2S)-3-(1-cyclopropylpropan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 107840066
(2S)-3-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-hydroxypropanoic acid
CID 107840915
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
3-(2-methylbutylcarbamoylamino)butanoic acid
CID 62691851
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
3-(1-cyclopentylethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166167
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid (CID 66166107) is 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid is CCC(C)NC(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
The InChIKey is DOMUJQCIJJXIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-3-5(2)10-8(14)9-4-6(11)7(12)13/h5-6,11H,3-4H2,1-2H3,(H,12,13)(H2,9,10,14).
What are the key properties of 3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid?
3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid has a molecular weight of 204.23 g/mol, XLogP of -0.47, 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-hydroxypropanoic acid is sourced from PubChem (CID 66166107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).