(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

C22H25N3O4S — CID 15837657

IUPAC(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESNc1ccc(CC(S)C(=O)NCC(=O)N2C(c3ccccc3)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C22H25N3O4S/c23-16-8-6-14(7-9-16)12-19(30)21(27)24-13-20(26)25-17(10-11-18(25)22(28)29)15-4-2-1-3-5-15/h1-9,17-19,30H,10-13,23H2,(H,24,27)(H,28,29)/t17?,18-,19?/m0/s1
InChIKeySYTRFHCIZVUCAW-XBMUEBEBSA-N
MW427.53 g/mol
LogP2.04
Rot. Bonds7

About (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 15837657) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID15837657
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESNc1ccc(CC(S)C(=O)NCC(=O)N2C(c3ccccc3)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C22H25N3O4S/c23-16-8-6-14(7-9-16)12-19(30)21(27)24-13-20(26)25-17(10-11-18(25)22(28)29)15-4-2-1-3-5-15/h1-9,17-19,30H,10-13,23H2,(H,24,27)(H,28,29)/t17?,18-,19?/m0/s1
InChIKeySYTRFHCIZVUCAW-XBMUEBEBSA-N
XLogP2.04
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 15837657) is (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is Nc1ccc(CC(S)C(=O)NCC(=O)N2C(c3ccccc3)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is SYTRFHCIZVUCAW-XBMUEBEBSA-N. The full InChI is InChI=1S/C22H25N3O4S/c23-16-8-6-14(7-9-16)12-19(30)21(27)24-13-20(26)25-17(10-11-18(25)22(28)29)15-4-2-1-3-5-15/h1-9,17-19,30H,10-13,23H2,(H,24,27)(H,28,29)/t17?,18-,19?/m0/s1.
What are the key properties of (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 427.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15837657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).