(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C21H28N2O6S — CID 58153838

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H28N2O6S/c1-3-18(25)30-12-13(2)20(27)23-10-4-5-17(23)19(26)22-16(21(28)29)11-14-6-8-15(24)9-7-14/h6-9,13,16-17,24H,3-5,10-12H2,1-2H3,(H,22,26)(H,28,29)/t13-,16+,17+/m1/s1
InChIKeyAEYJDPUFFYOECA-COXVUDFISA-N
MW436.53 g/mol
LogP1.80
Rot. Bonds9

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 58153838) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID58153838
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H28N2O6S/c1-3-18(25)30-12-13(2)20(27)23-10-4-5-17(23)19(26)22-16(21(28)29)11-14-6-8-15(24)9-7-14/h6-9,13,16-17,24H,3-5,10-12H2,1-2H3,(H,22,26)(H,28,29)/t13-,16+,17+/m1/s1
InChIKeyAEYJDPUFFYOECA-COXVUDFISA-N
XLogP1.80
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 58153783
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 88754443
2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18224460
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19950303
2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492131
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18751062
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175735270
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 58153838) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is AEYJDPUFFYOECA-COXVUDFISA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-3-18(25)30-12-13(2)20(27)23-10-4-5-17(23)19(26)22-16(21(28)29)11-14-6-8-15(24)9-7-14/h6-9,13,16-17,24H,3-5,10-12H2,1-2H3,(H,22,26)(H,28,29)/t13-,16+,17+/m1/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 436.53 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58153838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).