methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

C13H13FN4O3 — CID 103863386

IUPACmethyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccnc(F)c1
InChIInChI=1S/C13H13FN4O3/c1-21-13(20)10(5-9-6-15-7-17-9)18-12(19)8-2-3-16-11(14)4-8/h2-4,6-7,10H,5H2,1H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyBGMHVJLNRSPLOC-JTQLQIEISA-N
MW292.27 g/mol
LogP0.46
Rot. Bonds5

About methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 103863386) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID103863386
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Namemethyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccnc(F)c1
InChIInChI=1S/C13H13FN4O3/c1-21-13(20)10(5-9-6-15-7-17-9)18-12(19)8-2-3-16-11(14)4-8/h2-4,6-7,10H,5H2,1H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyBGMHVJLNRSPLOC-JTQLQIEISA-N
XLogP0.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 114326240
methyl 2-[(2-fluoropyridine-4-carbonyl)amino]-4-methylpentanoate
CID 60565397
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831214
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831096
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2R)-2-[[5-(difluoromethoxy)pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 136588705
methyl 2-[(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 61499841
[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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 103863386) is methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccnc(F)c1.
What is the InChIKey of methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is BGMHVJLNRSPLOC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-21-13(20)10(5-9-6-15-7-17-9)18-12(19)8-2-3-16-11(14)4-8/h2-4,6-7,10H,5H2,1H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 292.27 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 103863386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).