3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

C11H19N3O8 — CID 18223857

IUPAC3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C11H19N3O8/c1-4(16)8(11(21)22)14-10(20)6(2-7(17)18)13-9(19)5(12)3-15/h4-6,8,15-16H,2-3,12H2,1H3,(H,13,19)(H,14,20)(H,17,18)(H,21,22)
InChIKeyBTPAWKABYQMKKN-UHFFFAOYSA-N
MW321.29 g/mol
LogP-3.78
Rot. Bonds9

About 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 18223857) has the molecular formula C11H19N3O8 and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
PubChem CID18223857
Molecular FormulaC11H19N3O8
Molecular Weight321.29 g/mol
Exact Mass321.12
IUPAC Name3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C11H19N3O8/c1-4(16)8(11(21)22)14-10(20)6(2-7(17)18)13-9(19)5(12)3-15/h4-6,8,15-16H,2-3,12H2,1H3,(H,13,19)(H,14,20)(H,17,18)(H,21,22)
InChIKeyBTPAWKABYQMKKN-UHFFFAOYSA-N
XLogP-3.78
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.29
LogP ≤ 5-3.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18743576
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18743575
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 145457700
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18224109
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 10202516
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18260946
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18741443
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18741430
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 175752728

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (CID 18223857) is 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The InChIKey is BTPAWKABYQMKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O8/c1-4(16)8(11(21)22)14-10(20)6(2-7(17)18)13-9(19)5(12)3-15/h4-6,8,15-16H,2-3,12H2,1H3,(H,13,19)(H,14,20)(H,17,18)(H,21,22).
What are the key properties of 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid has a molecular weight of 321.29 g/mol, XLogP of -3.78, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18223857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).