2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid

C17H23N3O4S — CID 18223658

IUPAC2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C17H23N3O4S/c21-15(12-7-4-8-18-12)19-13(9-11-5-2-1-3-6-11)16(22)20-14(10-25)17(23)24/h1-3,5-6,12-14,18,25H,4,7-10H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDYMPSOABVJIFBS-UHFFFAOYSA-N
MW365.46 g/mol
LogP-0.03
Rot. Bonds8

About 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18223658) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18223658
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C17H23N3O4S/c21-15(12-7-4-8-18-12)19-13(9-11-5-2-1-3-6-11)16(22)20-14(10-25)17(23)24/h1-3,5-6,12-14,18,25H,4,7-10H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDYMPSOABVJIFBS-UHFFFAOYSA-N
XLogP-0.03
TPSA107.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 11989797
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18223497
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 46897792
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 175731187
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 175742248

Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid (CID 18223658) is 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid is O=C(O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1.
What is the InChIKey of 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is DYMPSOABVJIFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-15(12-7-4-8-18-12)19-13(9-11-5-2-1-3-6-11)16(22)20-14(10-25)17(23)24/h1-3,5-6,12-14,18,25H,4,7-10H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid?
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 365.46 g/mol, XLogP of -0.03, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18223658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).