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

C19H26N2O5S — CID 14103066

IUPAC(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O5S/c1-12(17(22)21-11-14(27-2)10-16(21)19(25)26)20-15(18(23)24)9-8-13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,23,24)(H,25,26)/t12-,14+,15-,16-/m0/s1
InChIKeyONXGVQXINOBGEK-UKMLZYKCSA-N
MW394.49 g/mol
LogP1.47
Rot. Bonds9

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

(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14103066) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID14103066
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O5S/c1-12(17(22)21-11-14(27-2)10-16(21)19(25)26)20-15(18(23)24)9-8-13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,23,24)(H,25,26)/t12-,14+,15-,16-/m0/s1
InChIKeyONXGVQXINOBGEK-UKMLZYKCSA-N
XLogP1.47
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid (CID 14103066) is (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid is CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is ONXGVQXINOBGEK-UKMLZYKCSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-12(17(22)21-11-14(27-2)10-16(21)19(25)26)20-15(18(23)24)9-8-13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,23,24)(H,25,26)/t12-,14+,15-,16-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).