(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C24H28N2O5S — CID 14103064

IUPAC(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)SC2=CC=CC=C2)N[C@@H](CCC3=CC=CC=C3)C(=O)O
InChIInChI=1S/C24H28N2O5S/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)32-18-10-6-3-7-11-18/h2-11,16,19-21,25H,12-15H2,1H3,(H,28,29)(H,30,31)/t16-,19+,20-,21-/m0/s1
InChIKeyHWMBMUPESDGTNC-CZGNIMDHSA-N
MW456.60 g/mol
LogP1.20
Rot. Bonds10

About (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14103064) has the molecular formula C24H28N2O5S and a molecular weight of 456.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID14103064
Molecular FormulaC24H28N2O5S
Molecular Weight456.60 g/mol
Exact Mass456.17
IUPAC Name(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)SC2=CC=CC=C2)N[C@@H](CCC3=CC=CC=C3)C(=O)O
InChIInChI=1S/C24H28N2O5S/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)32-18-10-6-3-7-11-18/h2-11,16,19-21,25H,12-15H2,1H3,(H,28,29)(H,30,31)/t16-,19+,20-,21-/m0/s1
InChIKeyHWMBMUPESDGTNC-CZGNIMDHSA-N
XLogP1.20
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity648

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 14103064) is (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)SC2=CC=CC=C2)N[C@@H](CCC3=CC=CC=C3)C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is HWMBMUPESDGTNC-CZGNIMDHSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-16(25-20(23(28)29)13-12-17-8-4-2-5-9-17)22(27)26-15-19(14-21(26)24(30)31)32-18-10-6-3-7-11-18/h2-11,16,19-21,25H,12-15H2,1H3,(H,28,29)(H,30,31)/t16-,19+,20-,21-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 456.60 g/mol, XLogP of 1.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).