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

C16H16N4O3 — CID 176831201

IUPACmethyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c(N)c1
InChIInChI=1S/C16H16N4O3/c1-3-10-4-5-12(13(17)6-10)15(21)20-14(16(22)23-2)7-11-8-18-9-19-11/h1,4-6,8-9,14H,7,17H2,2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyBMQDUJOCEICQDB-CQSZACIVSA-N
MW312.33 g/mol
LogP0.49
Rot. Bonds5

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

methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176831201) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID176831201
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c(N)c1
InChIInChI=1S/C16H16N4O3/c1-3-10-4-5-12(13(17)6-10)15(21)20-14(16(22)23-2)7-11-8-18-9-19-11/h1,4-6,8-9,14H,7,17H2,2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyBMQDUJOCEICQDB-CQSZACIVSA-N
XLogP0.49
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831096
[3-hydroxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831009
[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830961
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)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
[3-cyclopropyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831017
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192
[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)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 176831201) is methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is C#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c(N)c1.
What is the InChIKey of methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is BMQDUJOCEICQDB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-10-4-5-12(13(17)6-10)15(21)20-14(16(22)23-2)7-11-8-18-9-19-11/h1,4-6,8-9,14H,7,17H2,2H3,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 312.33 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176831201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).