methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate

C14H19N3O3 — CID 103910192

IUPACmethyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESC#CCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C14H19N3O3/c1-3-4-5-6-7-13(18)17-12(14(19)20-2)8-11-9-15-10-16-11/h1,9-10,12H,4-8H2,2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyZFYPJMHSVFJMIX-LBPRGKRZSA-N
MW277.32 g/mol
LogP0.80
Rot. Bonds8

About methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 103910192) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID103910192
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESC#CCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C14H19N3O3/c1-3-4-5-6-7-13(18)17-12(14(19)20-2)8-11-9-15-10-16-11/h1,9-10,12H,4-8H2,2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyZFYPJMHSVFJMIX-LBPRGKRZSA-N
XLogP0.80
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride
CID 118913874
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
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propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate
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methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 103910192) is methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate is C#CCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is ZFYPJMHSVFJMIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-4-5-6-7-13(18)17-12(14(19)20-2)8-11-9-15-10-16-11/h1,9-10,12H,4-8H2,2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 277.32 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 103910192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).