(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid

C19H24N2O5S — CID 22814476

IUPAC(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-12(11-27-13(2)22)18(24)21-10-6-9-15(21)17(23)20-16(19(25)26)14-7-4-3-5-8-14/h3-5,7-8,12,15-16H,6,9-11H2,1-2H3,(H,20,23)(H,25,26)/t12?,15-,16-/m0/s1
InChIKeyAOWIGVKBAPRBBS-KZMQIFKDSA-N
MW392.48 g/mol
LogP1.84
Rot. Bonds7

About (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid (PubChem CID 22814476) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
PubChem CID22814476
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-12(11-27-13(2)22)18(24)21-10-6-9-15(21)17(23)20-16(19(25)26)14-7-4-3-5-8-14/h3-5,7-8,12,15-16H,6,9-11H2,1-2H3,(H,20,23)(H,25,26)/t12?,15-,16-/m0/s1
InChIKeyAOWIGVKBAPRBBS-KZMQIFKDSA-N
XLogP1.84
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 88753377
benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate
CID 88754212
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 58787723
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
(2S)-2-[[(2S)-1-[3-[(2-amino-2-carboxyethyl)disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 54461429
(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 88764413
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid (CID 22814476) is (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid is CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is AOWIGVKBAPRBBS-KZMQIFKDSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-12(11-27-13(2)22)18(24)21-10-6-9-15(21)17(23)20-16(19(25)26)14-7-4-3-5-8-14/h3-5,7-8,12,15-16H,6,9-11H2,1-2H3,(H,20,23)(H,25,26)/t12?,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 392.48 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 22814476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).