2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid

C12H22N4O7 — CID 18743507

IUPAC2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O7/c1-5(10(21)14-3-8(19)20)15-12(23)9(6(2)18)16-11(22)7(13)4-17/h5-7,9,17-18H,3-4,13H2,1-2H3,(H,14,21)(H,15,23)(H,16,22)(H,19,20)
InChIKeyDTCSEZRHIZOFCQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP-4.12
Rot. Bonds9

About 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid (PubChem CID 18743507) has the molecular formula C12H22N4O7 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid
PubChem CID18743507
Molecular FormulaC12H22N4O7
Molecular Weight334.33 g/mol
Exact Mass334.15
IUPAC Name2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O7/c1-5(10(21)14-3-8(19)20)15-12(23)9(6(2)18)16-11(22)7(13)4-17/h5-7,9,17-18H,3-4,13H2,1-2H3,(H,14,21)(H,15,23)(H,16,22)(H,19,20)
InChIKeyDTCSEZRHIZOFCQ-UHFFFAOYSA-N
XLogP-4.12
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.33
LogP ≤ 5-4.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid with MolForge

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Related Compounds

4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18743607
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18743107
2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 71383252
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18224109
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22658785
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18745004
2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 100953040
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-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18743898
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175696593

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid (CID 18743507) is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid?
The InChIKey is DTCSEZRHIZOFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O7/c1-5(10(21)14-3-8(19)20)15-12(23)9(6(2)18)16-11(22)7(13)4-17/h5-7,9,17-18H,3-4,13H2,1-2H3,(H,14,21)(H,15,23)(H,16,22)(H,19,20).
What are the key properties of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid?
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid has a molecular weight of 334.33 g/mol, XLogP of -4.12, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 18743507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).