methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

C15H14N4O3 — CID 176830997

IUPACmethyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)nc1
InChIInChI=1S/C15H14N4O3/c1-3-10-4-5-12(17-7-10)14(20)19-13(15(21)22-2)6-11-8-16-9-18-11/h1,4-5,7-9,13H,6H2,2H3,(H,16,18)(H,19,20)/t13-/m1/s1
InChIKeyPNTGQBURUNNBLB-CYBMUJFWSA-N
MW298.30 g/mol
LogP0.30
Rot. Bonds5

About methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176830997) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID176830997
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Namemethyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)nc1
InChIInChI=1S/C15H14N4O3/c1-3-10-4-5-12(17-7-10)14(20)19-13(15(21)22-2)6-11-8-16-9-18-11/h1,4-5,7-9,13H,6H2,2H3,(H,16,18)(H,19,20)/t13-/m1/s1
InChIKeyPNTGQBURUNNBLB-CYBMUJFWSA-N
XLogP0.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831201
methyl (2R)-2-[[5-(difluoromethoxy)pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 136588705
methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831141
methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831096
butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831019
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 141093613
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium
CID 176831046
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 176830997) is methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is C#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)nc1.
What is the InChIKey of methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is PNTGQBURUNNBLB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-3-10-4-5-12(17-7-10)14(20)19-13(15(21)22-2)6-11-8-16-9-18-11/h1,4-5,7-9,13H,6H2,2H3,(H,16,18)(H,19,20)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 298.30 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176830997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).