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

C18H20N4O5 — CID 22881960

IUPAC(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cnc(Cc2ccccc2)[nH]1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H20N4O5/c1-11(17(26)21-13(10-23)8-16(24)25)20-18(27)14-9-19-15(22-14)7-12-5-3-2-4-6-12/h2-6,9-11,13H,7-8H2,1H3,(H,19,22)(H,20,27)(H,21,26)(H,24,25)/t11-,13-/m0/s1
InChIKeyFFDVXODKHGPEIU-AAEUAGOBSA-N
MW372.38 g/mol
LogP0.28
Rot. Bonds9

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

(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22881960) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID22881960
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cnc(Cc2ccccc2)[nH]1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H20N4O5/c1-11(17(26)21-13(10-23)8-16(24)25)20-18(27)14-9-19-15(22-14)7-12-5-3-2-4-6-12/h2-6,9-11,13H,7-8H2,1H3,(H,19,22)(H,20,27)(H,21,26)(H,24,25)/t11-,13-/m0/s1
InChIKeyFFDVXODKHGPEIU-AAEUAGOBSA-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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Related Compounds

(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881967
3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22875483
(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22942376
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59044000
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62331145
(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
CID 175689376
N-(2-benzylphenyl)-N'-[1-[[4-(methanesulfonamido)-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]oxamide
CID 11649056
methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 62331146
N-[(2-benzyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63108604

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid (CID 22881960) is (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1cnc(Cc2ccccc2)[nH]1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is FFDVXODKHGPEIU-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-11(17(26)21-13(10-23)8-16(24)25)20-18(27)14-9-19-15(22-14)7-12-5-3-2-4-6-12/h2-6,9-11,13H,7-8H2,1H3,(H,19,22)(H,20,27)(H,21,26)(H,24,25)/t11-,13-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-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 (3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22881960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).