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

C19H24N6O5 — CID 18223105

IUPAC2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC(=O)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H24N6O5/c20-13(6-11-4-2-1-3-5-11)17(27)24-14(8-16(21)26)18(28)25-15(19(29)30)7-12-9-22-10-23-12/h1-5,9-10,13-15H,6-8,20H2,(H2,21,26)(H,22,23)(H,24,27)(H,25,28)(H,29,30)
InChIKeyOXUMFAOVGFODPN-UHFFFAOYSA-N
MW416.44 g/mol
LogP-1.55
Rot. Bonds11

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

2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18223105) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18223105
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC(=O)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H24N6O5/c20-13(6-11-4-2-1-3-5-11)17(27)24-14(8-16(21)26)18(28)25-15(19(29)30)7-12-9-22-10-23-12/h1-5,9-10,13-15H,6-8,20H2,(H2,21,26)(H,22,23)(H,24,27)(H,25,28)(H,29,30)
InChIKeyOXUMFAOVGFODPN-UHFFFAOYSA-N
XLogP-1.55
TPSA193.29 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657313
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18498659
4-amino-5-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697830
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223335
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18219015
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145454034
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18493582
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18311307
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18497867
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18480219
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657630

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18223105) is 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC(=O)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is OXUMFAOVGFODPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5/c20-13(6-11-4-2-1-3-5-11)17(27)24-14(8-16(21)26)18(28)25-15(19(29)30)7-12-9-22-10-23-12/h1-5,9-10,13-15H,6-8,20H2,(H2,21,26)(H,22,23)(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 416.44 g/mol, XLogP of -1.55, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).