(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C25H28N2O6S — CID 70443369

IUPAC(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)C(=O)O)C(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H28N2O6S/c1-16(26-20(22(28)25(32)33)13-12-17-8-4-2-5-9-17)23(29)27-15-19(14-21(27)24(30)31)34-18-10-6-3-7-11-18/h2-11,16,19-21,26H,12-15H2,1H3,(H,30,31)(H,32,33)/t16-,19?,20?,21-/m0/s1
InChIKeyGCQMOFPTFCXFPU-AOUGCYQESA-N
MW484.57 g/mol
LogP2.47
Rot. Bonds11

About (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 70443369) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID70443369
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)C(=O)O)C(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H28N2O6S/c1-16(26-20(22(28)25(32)33)13-12-17-8-4-2-5-9-17)23(29)27-15-19(14-21(27)24(30)31)34-18-10-6-3-7-11-18/h2-11,16,19-21,26H,12-15H2,1H3,(H,30,31)(H,32,33)/t16-,19?,20?,21-/m0/s1
InChIKeyGCQMOFPTFCXFPU-AOUGCYQESA-N
XLogP2.47
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 87839822
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703
(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70066747
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 85047939
(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 57323511
(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70550161
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 67003977
azane;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;cyclohexylcyclohexane
CID 87233405

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 70443369) is (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is C[C@H](NC(CCc1ccccc1)C(=O)C(=O)O)C(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is GCQMOFPTFCXFPU-AOUGCYQESA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-16(26-20(22(28)25(32)33)13-12-17-8-4-2-5-9-17)23(29)27-15-19(14-21(27)24(30)31)34-18-10-6-3-7-11-18/h2-11,16,19-21,26H,12-15H2,1H3,(H,30,31)(H,32,33)/t16-,19?,20?,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 484.57 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70443369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).