3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid

C12H21N3O6 — CID 18223703

IUPAC3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(17)9(12(20)21)15-11(19)8(5-16)14-10(18)7-3-2-4-13-7/h6-9,13,16-17H,2-5H2,1H3,(H,14,18)(H,15,19)(H,20,21)
InChIKeyKWMZPPWYBVZIER-UHFFFAOYSA-N
MW303.32 g/mol
LogP-2.83
Rot. Bonds7

About 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid

3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid (PubChem CID 18223703) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
PubChem CID18223703
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(17)9(12(20)21)15-11(19)8(5-16)14-10(18)7-3-2-4-13-7/h6-9,13,16-17H,2-5H2,1H3,(H,14,18)(H,15,19)(H,20,21)
InChIKeyKWMZPPWYBVZIER-UHFFFAOYSA-N
XLogP-2.83
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.32
LogP ≤ 5-2.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid
CID 145457438
(2S,3R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 104965322
(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457597
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
CID 175905692
(2R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 80751621
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
CID 24896838
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid
CID 114240096
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 145457422
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
CID 145457571

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid (CID 18223703) is 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid is CC(O)C(NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
The InChIKey is KWMZPPWYBVZIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-6(17)9(12(20)21)15-11(19)8(5-16)14-10(18)7-3-2-4-13-7/h6-9,13,16-17H,2-5H2,1H3,(H,14,18)(H,15,19)(H,20,21).
What are the key properties of 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid?
3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid has a molecular weight of 303.32 g/mol, XLogP of -2.83, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 18223703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).