2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid

C12H19N3O6S — CID 18223497

IUPAC2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C(CS)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C12H19N3O6S/c16-9(17)4-7(12(20)21)14-11(19)8(5-22)15-10(18)6-2-1-3-13-6/h6-8,13,22H,1-5H2,(H,14,19)(H,15,18)(H,16,17)(H,20,21)
InChIKeyQXNSKJLSLYCTMT-UHFFFAOYSA-N
MW333.37 g/mol
LogP-1.80
Rot. Bonds8

About 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18223497) has the molecular formula C12H19N3O6S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
PubChem CID18223497
Molecular FormulaC12H19N3O6S
Molecular Weight333.37 g/mol
Exact Mass333.10
IUPAC Name2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C(CS)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C12H19N3O6S/c16-9(17)4-7(12(20)21)14-11(19)8(5-22)15-10(18)6-2-1-3-13-6/h6-8,13,22H,1-5H2,(H,14,19)(H,15,18)(H,16,17)(H,20,21)
InChIKeyQXNSKJLSLYCTMT-UHFFFAOYSA-N
XLogP-1.80
TPSA144.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.37
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
CID 18223476
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 145457422
(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 145457434
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175753232
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 18223501
2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 51037953
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid
CID 145457438
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18223497) is 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid is O=C(O)CC(NC(=O)C(CS)NC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid?
The InChIKey is QXNSKJLSLYCTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6S/c16-9(17)4-7(12(20)21)14-11(19)8(5-22)15-10(18)6-2-1-3-13-6/h6-8,13,22H,1-5H2,(H,14,19)(H,15,18)(H,16,17)(H,20,21).
What are the key properties of 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid?
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 333.37 g/mol, XLogP of -1.80, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18223497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).