2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid

C16H20N4O3 — CID 70506411

IUPAC2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20N4O3/c1-20-10-18-9-12(20)8-14(16(22)23)19-15(21)13(17)7-11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,19,21)(H,22,23)
InChIKeyHJQKHDQEWPJLOX-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.10
Rot. Bonds7

About 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid

2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 70506411) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID70506411
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20N4O3/c1-20-10-18-9-12(20)8-14(16(22)23)19-15(21)13(17)7-11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,19,21)(H,22,23)
InChIKeyHJQKHDQEWPJLOX-UHFFFAOYSA-N
XLogP0.10
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 176780158
(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 25206684
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]-3-phenylpropanoic acid
CID 11949370
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid (CID 70506411) is 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid is Cn1cncc1CC(NC(=O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is HJQKHDQEWPJLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-20-10-18-9-12(20)8-14(16(22)23)19-15(21)13(17)7-11-5-3-2-4-6-11/h2-6,9-10,13-14H,7-8,17H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid?
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 70506411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).