methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate

C16H15N3O5 — CID 176831096

IUPACmethyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1c(O)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1O
InChIInChI=1S/C16H15N3O5/c1-3-11-13(20)4-9(5-14(11)21)15(22)19-12(16(23)24-2)6-10-7-17-8-18-10/h1,4-5,7-8,12,20-21H,6H2,2H3,(H,17,18)(H,19,22)/t12-/m1/s1
InChIKeyINVYUGOQWRYYIY-GFCCVEGCSA-N
MW329.31 g/mol
LogP0.32
Rot. Bonds5

About methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176831096) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID176831096
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1c(O)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1O
InChIInChI=1S/C16H15N3O5/c1-3-11-13(20)4-9(5-14(11)21)15(22)19-12(16(23)24-2)6-10-7-17-8-18-10/h1,4-5,7-8,12,20-21H,6H2,2H3,(H,17,18)(H,19,22)/t12-/m1/s1
InChIKeyINVYUGOQWRYYIY-GFCCVEGCSA-N
XLogP0.32
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831188
methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831214
[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830999
methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831201
methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176830997
methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831141
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
[3-hydroxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831009
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 176831096) is methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is C#Cc1c(O)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1O.
What is the InChIKey of methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is INVYUGOQWRYYIY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-3-11-13(20)4-9(5-14(11)21)15(22)19-12(16(23)24-2)6-10-7-17-8-18-10/h1,4-5,7-8,12,20-21H,6H2,2H3,(H,17,18)(H,19,22)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 329.31 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176831096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).