3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid

C8H14N2O5 — CID 64895943

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

About 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid

3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid (PubChem CID 64895943) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
PubChem CID64895943
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
SMILESCCC(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O5/c1-2-5(8(14)15)10-7(13)4(9)3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyLEHJUXOSHSAXBC-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

(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175825996
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
(2R)-4-amino-2-(2-aminobutanoylamino)-4-oxobutanoic acid
CID 103870245
(2R)-4-amino-2-[[(2S)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870339
(2S)-4-amino-2-[[(2R)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870179
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145454462

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid (CID 64895943) is 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid is CCC(NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid?
The InChIKey is LEHJUXOSHSAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-2-5(8(14)15)10-7(13)4(9)3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid?
3-amino-4-(1-carboxypropylamino)-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-carboxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 64895943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).