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

C12H22N2O5 — CID 75018262

IUPAC3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
SMILESCCC(C)C(=O)OCC(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-7(2)12(18)19-6-8(3)14-11(17)9(13)5-10(15)16/h7-9H,4-6,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeySAVBBIKULUFASS-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.12
Rot. Bonds8

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

3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 75018262) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
PubChem CID75018262
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
SMILESCCC(C)C(=O)OCC(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-7(2)12(18)19-6-8(3)14-11(17)9(13)5-10(15)16/h7-9H,4-6,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeySAVBBIKULUFASS-UHFFFAOYSA-N
XLogP-0.12
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 174221633
3-(2-aminobutanoylamino)butanoic acid
CID 61159852
(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid
CID 18603717
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
(3S)-3-amino-4-[1-(dicyclopropylmethoxy)propan-2-ylamino]-4-oxobutanoic acid
CID 18605566
3-amino-4-[[3-methyl-1-(2-methylpropanoyloxy)butan-2-yl]amino]-4-oxobutanoic acid
CID 54505113
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-(2-methylpropoxy)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 118719103
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-[(2-amino-3-methylpentanoyl)amino]butanoic acid
CID 61161973

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid (CID 75018262) is 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid is CCC(C)C(=O)OCC(C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is SAVBBIKULUFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-7(2)12(18)19-6-8(3)14-11(17)9(13)5-10(15)16/h7-9H,4-6,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid?
3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 75018262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).