3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid

C8H14N2O5 — CID 64895941

IUPAC3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
SMILESCC(CC(=O)O)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(2-6(11)12)10-8(15)5(9)3-7(13)14/h4-5H,2-3,9H2,1H3,(H,10,15)(H,11,12)(H,13,14)
InChIKeyJRJZGOWJAKSHPY-UHFFFAOYSA-N
MW218.21 g/mol
LogP-1.23
Rot. Bonds6

About 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid

3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid (PubChem CID 64895941) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
PubChem CID64895941
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
SMILESCC(CC(=O)O)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(2-6(11)12)10-8(15)5(9)3-7(13)14/h4-5H,2-3,9H2,1H3,(H,10,15)(H,11,12)(H,13,14)
InChIKeyJRJZGOWJAKSHPY-UHFFFAOYSA-N
XLogP-1.23
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-aminobutanoylamino)butanoic acid
CID 61159852
3-[[(2R)-2-aminopropanoyl]amino]butanoic acid
CID 78973363
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 61161578
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
3-amino-4-[1-(2-methylbutanoyloxy)propan-2-ylamino]-4-oxobutanoic acid
CID 75018262
(3S)-3-amino-4-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 175971563
3-[(3-amino-2-methylpropanoyl)amino]butanoic acid
CID 62670881
(3R)-3-amino-4-[[(2R)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 174458193
(2S)-2-amino-N-(4-amino-4-oxobutan-2-yl)-4-methylpentanamide
CID 103812202

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid (CID 64895941) is 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid is CC(CC(=O)O)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid?
The InChIKey is JRJZGOWJAKSHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-4(2-6(11)12)10-8(15)5(9)3-7(13)14/h4-5H,2-3,9H2,1H3,(H,10,15)(H,11,12)(H,13,14).
What are the key properties of 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid?
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid has a molecular weight of 218.21 g/mol, XLogP of -1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 64895941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).