2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

C16H26N6O6 — CID 18236075

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C16H26N6O6/c1-7(17)13(24)21-11(4-10-5-18-6-19-10)14(25)22-12(9(3)23)15(26)20-8(2)16(27)28/h5-9,11-12,23H,4,17H2,1-3H3,(H,18,19)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
InChIKeyLCNRWQNPKMROGC-UHFFFAOYSA-N
MW398.42 g/mol
LogP-2.76
Rot. Bonds10

About 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 18236075) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
PubChem CID18236075
Molecular FormulaC16H26N6O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C16H26N6O6/c1-7(17)13(24)21-11(4-10-5-18-6-19-10)14(25)22-12(9(3)23)15(26)20-8(2)16(27)28/h5-9,11-12,23H,4,17H2,1-3H3,(H,18,19)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
InChIKeyLCNRWQNPKMROGC-UHFFFAOYSA-N
XLogP-2.76
TPSA199.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 5-2.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18235916
(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
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18748628
2-[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238646
4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18239037
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 18239100
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18745273
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18743675
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18499106
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250032
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253064

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 18236075) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The InChIKey is LCNRWQNPKMROGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O6/c1-7(17)13(24)21-11(4-10-5-18-6-19-10)14(25)22-12(9(3)23)15(26)20-8(2)16(27)28/h5-9,11-12,23H,4,17H2,1-3H3,(H,18,19)(H,20,26)(H,21,24)(H,22,25)(H,27,28).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of -2.76, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 18236075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).