5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C21H31N5O7 — CID 18239195

IUPAC5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C21H31N5O7/c1-11(22)18(29)26-17(12(2)27)20(31)25-15(10-13-6-4-3-5-7-13)19(30)24-14(21(32)33)8-9-16(23)28/h3-7,11-12,14-15,17,27H,8-10,22H2,1-2H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)(H,32,33)
InChIKeyWMVILTQWPQUOMV-UHFFFAOYSA-N
MW465.51 g/mol
LogP-2.24
Rot. Bonds13

About 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18239195) has the molecular formula C21H31N5O7 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID18239195
Molecular FormulaC21H31N5O7
Molecular Weight465.51 g/mol
Exact Mass465.22
IUPAC Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C21H31N5O7/c1-11(22)18(29)26-17(12(2)27)20(31)25-15(10-13-6-4-3-5-7-13)19(30)24-14(21(32)33)8-9-16(23)28/h3-7,11-12,14-15,17,27H,8-10,22H2,1-2H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)(H,32,33)
InChIKeyWMVILTQWPQUOMV-UHFFFAOYSA-N
XLogP-2.24
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 5-2.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18238982
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698104
5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22650756
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18484287
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18750473
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237861
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18239861
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18483547
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19952731
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18236682
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235060
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18742687

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 18239195) is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O.
What is the InChIKey of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is WMVILTQWPQUOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7/c1-11(22)18(29)26-17(12(2)27)20(31)25-15(10-13-6-4-3-5-7-13)19(30)24-14(21(32)33)8-9-16(23)28/h3-7,11-12,14-15,17,27H,8-10,22H2,1-2H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)(H,32,33).
What are the key properties of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 465.51 g/mol, XLogP of -2.24, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18239195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).