2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C20H25N5O6 — CID 18221473

IUPAC2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H25N5O6/c21-14(9-13-10-22-11-23-13)18(28)25-16(8-12-4-2-1-3-5-12)19(29)24-15(20(30)31)6-7-17(26)27/h1-5,10-11,14-16H,6-9,21H2,(H,22,23)(H,24,29)(H,25,28)(H,26,27)(H,30,31)
InChIKeyYAEKRYQASVCDLK-UHFFFAOYSA-N
MW431.45 g/mol
LogP-0.56
Rot. Bonds12

About 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 18221473) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID18221473
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H25N5O6/c21-14(9-13-10-22-11-23-13)18(28)25-16(8-12-4-2-1-3-5-12)19(29)24-15(20(30)31)6-7-17(26)27/h1-5,10-11,14-16H,6-9,21H2,(H,22,23)(H,24,29)(H,25,28)(H,26,27)(H,30,31)
InChIKeyYAEKRYQASVCDLK-UHFFFAOYSA-N
XLogP-0.56
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid
CID 18497823
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18494701
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18500170
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18248767
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18494839
5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18494859
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18750452
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265891
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18490019
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22704701
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18495391

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 18221473) is 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is YAEKRYQASVCDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6/c21-14(9-13-10-22-11-23-13)18(28)25-16(8-12-4-2-1-3-5-12)19(29)24-15(20(30)31)6-7-17(26)27/h1-5,10-11,14-16H,6-9,21H2,(H,22,23)(H,24,29)(H,25,28)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 431.45 g/mol, XLogP of -0.56, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18221473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).