methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate

C16H13N5O7 — CID 176831141

IUPACmethyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1cc([N+](=O)[O-])c(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O7/c1-3-9-4-12(20(24)25)14(13(5-9)21(26)27)15(22)19-11(16(23)28-2)6-10-7-17-8-18-10/h1,4-5,7-8,11H,6H2,2H3,(H,17,18)(H,19,22)/t11-/m1/s1
InChIKeyNYPIWSZOTHYKTL-LLVKDONJSA-N
MW387.31 g/mol
LogP0.72
Rot. Bonds7

About methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176831141) has the molecular formula C16H13N5O7 and a molecular weight of 387.31 g/mol. Its IUPAC name is methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID176831141
Molecular FormulaC16H13N5O7
Molecular Weight387.31 g/mol
Exact Mass387.08
IUPAC Namemethyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1cc([N+](=O)[O-])c(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O7/c1-3-9-4-12(20(24)25)14(13(5-9)21(26)27)15(22)19-11(16(23)28-2)6-10-7-17-8-18-10/h1,4-5,7-8,11H,6H2,2H3,(H,17,18)(H,19,22)/t11-/m1/s1
InChIKeyNYPIWSZOTHYKTL-LLVKDONJSA-N
XLogP0.72
TPSA170.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831096
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-dimethoxyphenyl]-methylidyneazanium
CID 176831157
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2R)-2-[[3,5-di(cyclopenta-1,3-dien-1-yl)-4-ethynylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831188
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103874664

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 176831141) is methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is C#Cc1cc([N+](=O)[O-])c(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is NYPIWSZOTHYKTL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13N5O7/c1-3-9-4-12(20(24)25)14(13(5-9)21(26)27)15(22)19-11(16(23)28-2)6-10-7-17-8-18-10/h1,4-5,7-8,11H,6H2,2H3,(H,17,18)(H,19,22)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 387.31 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176831141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).