2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid

C8H15N3O5 — CID 61227753

IUPAC2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCC(NC(=O)NC(CCO)C(=O)O)C(N)=O
InChIInChI=1S/C8H15N3O5/c1-4(6(9)13)10-8(16)11-5(2-3-12)7(14)15/h4-5,12H,2-3H2,1H3,(H2,9,13)(H,14,15)(H2,10,11,16)
InChIKeyJXCIOHJIFGPPOF-UHFFFAOYSA-N
MW233.22 g/mol
LogP-2.01
Rot. Bonds6

About 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid

2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 61227753) has the molecular formula C8H15N3O5 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID61227753
Molecular FormulaC8H15N3O5
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCC(NC(=O)NC(CCO)C(=O)O)C(N)=O
InChIInChI=1S/C8H15N3O5/c1-4(6(9)13)10-8(16)11-5(2-3-12)7(14)15/h4-5,12H,2-3H2,1H3,(H2,9,13)(H,14,15)(H2,10,11,16)
InChIKeyJXCIOHJIFGPPOF-UHFFFAOYSA-N
XLogP-2.01
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757084
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114176530
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005417
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-hydroxybutanoic acid
CID 103112573
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 81085433
(2R)-4-hydroxy-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107826833
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
2-[2-(carbamoylamino)propanoylamino]-4-hydroxybutanoic acid
CID 61243847
(2R)-4-hydroxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoic acid
CID 107827176
2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 114418413
(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 107826796
(2S)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]pentanoic acid
CID 107566492

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid (CID 61227753) is 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid is CC(NC(=O)NC(CCO)C(=O)O)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is JXCIOHJIFGPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O5/c1-4(6(9)13)10-8(16)11-5(2-3-12)7(14)15/h4-5,12H,2-3H2,1H3,(H2,9,13)(H,14,15)(H2,10,11,16).
What are the key properties of 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid?
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 233.22 g/mol, XLogP of -2.01, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61227753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).