3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid

C12H22N2O6 — CID 174221633

IUPAC3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(=O)OC(O)C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-4-6(2)11(18)20-12(19)7(3)14-10(17)8(13)5-9(15)16/h6-8,12,19H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyIEKVKVKOGYVAAT-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.80
Rot. Bonds8

About 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 174221633) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID174221633
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(=O)OC(O)C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-4-6(2)11(18)20-12(19)7(3)14-10(17)8(13)5-9(15)16/h6-8,12,19H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyIEKVKVKOGYVAAT-UHFFFAOYSA-N
XLogP-0.80
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
CID 75018262
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
(3S)-3-amino-4-[[(2R,3R)-3-hydroxy-1-oxo-1-propoxybutan-2-yl]amino]-4-oxobutanoic acid
CID 118719106
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250433
3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
CID 174221297
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18252958
3-amino-4-(ethoxyamino)-4-oxobutanoic acid
CID 64974788
3-(2-aminobutanoylamino)butanoic acid
CID 61159852

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid (CID 174221633) is 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(=O)OC(O)C(C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is IEKVKVKOGYVAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-4-6(2)11(18)20-12(19)7(3)14-10(17)8(13)5-9(15)16/h6-8,12,19H,4-5,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 290.32 g/mol, XLogP of -0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174221633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).