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

C13H20N6O5 — CID 18487665

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C13H20N6O5/c1-7(13(23)24)18-12(22)9(2-8-4-15-6-17-8)19-11(21)5-16-10(20)3-14/h4,6-7,9H,2-3,5,14H2,1H3,(H,15,17)(H,16,20)(H,18,22)(H,19,21)(H,23,24)
InChIKeyUNRJDDBOOZBTFB-UHFFFAOYSA-N
MW340.34 g/mol
LogP-2.90
Rot. Bonds9

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

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (PubChem CID 18487665) has the molecular formula C13H20N6O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
PubChem CID18487665
Molecular FormulaC13H20N6O5
Molecular Weight340.34 g/mol
Exact Mass340.15
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C13H20N6O5/c1-7(13(23)24)18-12(22)9(2-8-4-15-6-17-8)19-11(21)5-16-10(20)3-14/h4,6-7,9H,2-3,5,14H2,1H3,(H,15,17)(H,16,20)(H,18,22)(H,19,21)(H,23,24)
InChIKeyUNRJDDBOOZBTFB-UHFFFAOYSA-N
XLogP-2.90
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.34
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 175902660
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 22705383
2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238695
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 24784939
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)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175735347
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18487896
2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175727902
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18487729
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454441
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249857
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18488200

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (CID 18487665) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The InChIKey is UNRJDDBOOZBTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O5/c1-7(13(23)24)18-12(22)9(2-8-4-15-6-17-8)19-11(21)5-16-10(20)3-14/h4,6-7,9H,2-3,5,14H2,1H3,(H,15,17)(H,16,20)(H,18,22)(H,19,21)(H,23,24).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid has a molecular weight of 340.34 g/mol, XLogP of -2.90, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18487665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).