4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C20H28N4O8S — CID 18234292

IUPAC4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H28N4O8S/c1-10(21)17(28)24-15(9-33)19(30)22-13(6-7-16(26)27)18(29)23-14(20(31)32)8-11-2-4-12(25)5-3-11/h2-5,10,13-15,25,33H,6-9,21H2,1H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyHOBMDIJMPNWOLU-UHFFFAOYSA-N
MW484.53 g/mol
LogP-1.38
Rot. Bonds13

About 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18234292) has the molecular formula C20H28N4O8S and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18234292
Molecular FormulaC20H28N4O8S
Molecular Weight484.53 g/mol
Exact Mass484.16
IUPAC Name4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H28N4O8S/c1-10(21)17(28)24-15(9-33)19(30)22-13(6-7-16(26)27)18(29)23-14(20(31)32)8-11-2-4-12(25)5-3-11/h2-5,10,13-15,25,33H,6-9,21H2,1H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyHOBMDIJMPNWOLU-UHFFFAOYSA-N
XLogP-1.38
TPSA208.15 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 5-1.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18218358
4-(2-aminopropanoylamino)-5-[[4-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234688
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18234932
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234940
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234551
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18234937
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233472
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234452
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264803
5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 22653793
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18253791
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 18234292) is 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is HOBMDIJMPNWOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O8S/c1-10(21)17(28)24-15(9-33)19(30)22-13(6-7-16(26)27)18(29)23-14(20(31)32)8-11-2-4-12(25)5-3-11/h2-5,10,13-15,25,33H,6-9,21H2,1H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32).
What are the key properties of 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 484.53 g/mol, XLogP of -1.38, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18234292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).