(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide

C16H20N4O4 — CID 101442129

IUPAC(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H20N4O4/c1-10(21)20-13(7-12-8-17-9-19-12)16(24)18-5-4-11-2-3-14(22)15(23)6-11/h2-3,6,8-9,13,22-23H,4-5,7H2,1H3,(H,17,19)(H,18,24)(H,20,21)/t13-/m0/s1
InChIKeyHESYWAFSTNFGBH-ZDUSSCGKSA-N
MW332.36 g/mol
LogP0.23
Rot. Bonds7

About (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 101442129) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID101442129
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H20N4O4/c1-10(21)20-13(7-12-8-17-9-19-12)16(24)18-5-4-11-2-3-14(22)15(23)6-11/h2-3,6,8-9,13,22-23H,4-5,7H2,1H3,(H,17,19)(H,18,24)(H,20,21)/t13-/m0/s1
InChIKeyHESYWAFSTNFGBH-ZDUSSCGKSA-N
XLogP0.23
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 22812625
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 51002670
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide
CID 91163181
2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71403967
(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101486858
(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 118785895
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 54018973
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide
CID 171343212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide (CID 101442129) is (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is HESYWAFSTNFGBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10(21)20-13(7-12-8-17-9-19-12)16(24)18-5-4-11-2-3-14(22)15(23)6-11/h2-3,6,8-9,13,22-23H,4-5,7H2,1H3,(H,17,19)(H,18,24)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 332.36 g/mol, XLogP of 0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 101442129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).