3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C12H20N4O7 — CID 18246514

IUPAC3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O7/c1-5(10(21)14-4-9(19)20)15-11(22)6(2)16-12(23)7(13)3-8(17)18/h5-7H,3-4,13H2,1-2H3,(H,14,21)(H,15,22)(H,16,23)(H,17,18)(H,19,20)
InChIKeyYTCLLXLBNZNNCS-UHFFFAOYSA-N
MW332.31 g/mol
LogP-3.00
Rot. Bonds9

About 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18246514) has the molecular formula C12H20N4O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18246514
Molecular FormulaC12H20N4O7
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC Name3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C12H20N4O7/c1-5(10(21)14-4-9(19)20)15-11(22)6(2)16-12(23)7(13)3-8(17)18/h5-7H,3-4,13H2,1-2H3,(H,14,21)(H,15,22)(H,16,23)(H,17,18)(H,19,20)
InChIKeyYTCLLXLBNZNNCS-UHFFFAOYSA-N
XLogP-3.00
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 5-3.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
CID 18254493
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 22658068
2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 71383252
2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetic acid
CID 25264078
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 175827009
2-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 22703250
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18743107
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 22652207
3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246534

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18246514) is 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YTCLLXLBNZNNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O7/c1-5(10(21)14-4-9(19)20)15-11(22)6(2)16-12(23)7(13)3-8(17)18/h5-7H,3-4,13H2,1-2H3,(H,14,21)(H,15,22)(H,16,23)(H,17,18)(H,19,20).
What are the key properties of 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 332.31 g/mol, XLogP of -3.00, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).