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

C15H25N5O5 — CID 18222247

IUPAC2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H25N5O5/c1-8(2)3-10(16)13(22)20-12(6-21)14(23)19-11(15(24)25)4-9-5-17-7-18-9/h5,7-8,10-12,21H,3-4,6,16H2,1-2H3,(H,17,18)(H,19,23)(H,20,22)(H,24,25)
InChIKeyADJWHHZETYAAAX-UHFFFAOYSA-N
MW355.40 g/mol
LogP-1.63
Rot. Bonds10

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

2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18222247) has the molecular formula C15H25N5O5 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18222247
Molecular FormulaC15H25N5O5
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H25N5O5/c1-8(2)3-10(16)13(22)20-12(6-21)14(23)19-11(15(24)25)4-9-5-17-7-18-9/h5,7-8,10-12,21H,3-4,6,16H2,1-2H3,(H,17,18)(H,19,23)(H,20,22)(H,24,25)
InChIKeyADJWHHZETYAAAX-UHFFFAOYSA-N
XLogP-1.63
TPSA170.43 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18300509
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22702758
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145456436
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101040131
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454548
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 22706014
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10255093
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236851
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252497
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18496039
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22703806

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18222247) is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)CC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ADJWHHZETYAAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O5/c1-8(2)3-10(16)13(22)20-12(6-21)14(23)19-11(15(24)25)4-9-5-17-7-18-9/h5,7-8,10-12,21H,3-4,6,16H2,1-2H3,(H,17,18)(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 355.40 g/mol, XLogP of -1.63, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18222247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).