2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid

C19H25N5O4 — CID 174774901

IUPAC2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid
SMILESCC(N)C(=O)c1ccccc1CC(C(=O)O)N(C)C(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C19H25N5O4/c1-11(20)17(25)14-6-4-3-5-12(14)7-16(19(27)28)24(2)18(26)15(21)8-13-9-22-10-23-13/h3-6,9-11,15-16H,7-8,20-21H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyXWSONGDCUMSALK-UHFFFAOYSA-N
MW387.44 g/mol
LogP-0.04
Rot. Bonds9

About 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid (PubChem CID 174774901) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid
PubChem CID174774901
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid
SMILESCC(N)C(=O)c1ccccc1CC(C(=O)O)N(C)C(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C19H25N5O4/c1-11(20)17(25)14-6-4-3-5-12(14)7-16(19(27)28)24(2)18(26)15(21)8-13-9-22-10-23-13/h3-6,9-11,15-16H,7-8,20-21H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyXWSONGDCUMSALK-UHFFFAOYSA-N
XLogP-0.04
TPSA155.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid
CID 70116940
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid?
The IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid (CID 174774901) is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid is CC(N)C(=O)c1ccccc1CC(C(=O)O)N(C)C(=O)C(N)Cc1cnc[nH]1.
What is the InChIKey of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid?
The InChIKey is XWSONGDCUMSALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-11(20)17(25)14-6-4-3-5-12(14)7-16(19(27)28)24(2)18(26)15(21)8-13-9-22-10-23-13/h3-6,9-11,15-16H,7-8,20-21H2,1-2H3,(H,22,23)(H,27,28).
What are the key properties of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid?
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of -0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-[2-(2-aminopropanoyl)phenyl]propanoic acid is sourced from PubChem (CID 174774901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).