3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid

C18H20N4O5 — CID 22875483

IUPAC3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1ncc(Cc2ccccc2)[nH]1)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C18H20N4O5/c1-11(17(26)22-14(10-23)8-15(24)25)20-18(27)16-19-9-13(21-16)7-12-5-3-2-4-6-12/h2-6,9-11,14H,7-8H2,1H3,(H,19,21)(H,20,27)(H,22,26)(H,24,25)/t11-,14?/m0/s1
InChIKeySCUKBLKUDQIYQO-ZSOXZCCMSA-N
MW372.38 g/mol
LogP0.28
Rot. Bonds9

About 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid

3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22875483) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID22875483
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1ncc(Cc2ccccc2)[nH]1)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C18H20N4O5/c1-11(17(26)22-14(10-23)8-15(24)25)20-18(27)16-19-9-13(21-16)7-12-5-3-2-4-6-12/h2-6,9-11,14H,7-8H2,1H3,(H,19,21)(H,20,27)(H,22,26)(H,24,25)/t11-,14?/m0/s1
InChIKeySCUKBLKUDQIYQO-ZSOXZCCMSA-N
XLogP0.28
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid (CID 22875483) is 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1ncc(Cc2ccccc2)[nH]1)C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is SCUKBLKUDQIYQO-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-11(17(26)22-14(10-23)8-15(24)25)20-18(27)16-19-9-13(21-16)7-12-5-3-2-4-6-12/h2-6,9-11,14H,7-8H2,1H3,(H,19,21)(H,20,27)(H,22,26)(H,24,25)/t11-,14?/m0/s1.
What are the key properties of 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 372.38 g/mol, XLogP of 0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22875483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).