2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

C17H28N6O5 — CID 22705383

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H28N6O5/c1-9(2)4-12(18)15(25)20-7-14(24)23-13(5-11-6-19-8-21-11)16(26)22-10(3)17(27)28/h6,8-10,12-13H,4-5,7,18H2,1-3H3,(H,19,21)(H,20,25)(H,22,26)(H,23,24)(H,27,28)
InChIKeyHXSYHEFJUMWWKF-UHFFFAOYSA-N
MW396.45 g/mol
LogP-1.48
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (PubChem CID 22705383) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
PubChem CID22705383
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H28N6O5/c1-9(2)4-12(18)15(25)20-7-14(24)23-13(5-11-6-19-8-21-11)16(26)22-10(3)17(27)28/h6,8-10,12-13H,4-5,7,18H2,1-3H3,(H,19,21)(H,20,25)(H,22,26)(H,23,24)(H,27,28)
InChIKeyHXSYHEFJUMWWKF-UHFFFAOYSA-N
XLogP-1.48
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18302091
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18487665
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22705719
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18249476
(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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18495785
2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 23178520
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22705629
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145456436
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22705772
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]propanoic acid
CID 22705839

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (CID 22705383) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is CC(C)CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The InChIKey is HXSYHEFJUMWWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-9(2)4-12(18)15(25)20-7-14(24)23-13(5-11-6-19-8-21-11)16(26)22-10(3)17(27)28/h6,8-10,12-13H,4-5,7,18H2,1-3H3,(H,19,21)(H,20,25)(H,22,26)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid has a molecular weight of 396.45 g/mol, XLogP of -1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 22705383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).