(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide

C23H28N4O2 — CID 119745766

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide
SMILESCCCCOc1cccc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C23H28N4O2/c1-2-3-12-29-21-11-7-10-19(13-21)26-23(28)22(24)14-20-16-27(17-25-20)15-18-8-5-4-6-9-18/h4-11,13,16-17,22H,2-3,12,14-15,24H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyYSALIWPHWYWVBK-QFIPXVFZSA-N
MW392.50 g/mol
LogP3.62
Rot. Bonds10

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide (PubChem CID 119745766) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide
PubChem CID119745766
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide
SMILESCCCCOc1cccc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C23H28N4O2/c1-2-3-12-29-21-11-7-10-19(13-21)26-23(28)22(24)14-20-16-27(17-25-20)15-18-8-5-4-6-9-18/h4-11,13,16-17,22H,2-3,12,14-15,24H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyYSALIWPHWYWVBK-QFIPXVFZSA-N
XLogP3.62
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119753971
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide
CID 119714386
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide
CID 119717688
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride
CID 119671563
2-amino-N-(3-ethoxyphenyl)-3-phenylpropanamide
CID 60927036
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride
CID 119688158
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide (CID 119745766) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide is CCCCOc1cccc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)c1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide?
The InChIKey is YSALIWPHWYWVBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-2-3-12-29-21-11-7-10-19(13-21)26-23(28)22(24)14-20-16-27(17-25-20)15-18-8-5-4-6-9-18/h4-11,13,16-17,22H,2-3,12,14-15,24H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide has a molecular weight of 392.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide is sourced from PubChem (CID 119745766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).