4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

C18H28N6O8 — CID 18239037

IUPAC4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
InChIInChI=1S/C18H28N6O8/c1-8(19)15(28)24-14(9(2)25)17(30)22-11(3-4-13(26)27)16(29)23-12(18(31)32)5-10-6-20-7-21-10/h6-9,11-12,14,25H,3-5,19H2,1-2H3,(H,20,21)(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyUUUUTFVLOSSQLS-UHFFFAOYSA-N
MW456.46 g/mol
LogP-2.92
Rot. Bonds13

About 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18239037) has the molecular formula C18H28N6O8 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18239037
Molecular FormulaC18H28N6O8
Molecular Weight456.46 g/mol
Exact Mass456.20
IUPAC Name4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
InChIInChI=1S/C18H28N6O8/c1-8(19)15(28)24-14(9(2)25)17(30)22-11(3-4-13(26)27)16(29)23-12(18(31)32)5-10-6-20-7-21-10/h6-9,11-12,14,25H,3-5,19H2,1-2H3,(H,20,21)(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyUUUUTFVLOSSQLS-UHFFFAOYSA-N
XLogP-2.92
TPSA236.83 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 5-2.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 134826288
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18252997
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699143
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18748617
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18747201
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18237266
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18240288
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18236075
4-amino-5-[[4-amino-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263579
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18499112
3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253017
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18499106

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 18239037) is 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O.
What is the InChIKey of 4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is UUUUTFVLOSSQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O8/c1-8(19)15(28)24-14(9(2)25)17(30)22-11(3-4-13(26)27)16(29)23-12(18(31)32)5-10-6-20-7-21-10/h6-9,11-12,14,25H,3-5,19H2,1-2H3,(H,20,21)(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-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 456.46 g/mol, XLogP of -2.92, 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-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18239037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).