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

C19H21N3O3 — CID 176831019

IUPACbutan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC(C)CC)cc1
InChIInChI=1S/C19H21N3O3/c1-4-13(3)25-19(24)17(10-16-11-20-12-21-16)22-18(23)15-8-6-14(5-2)7-9-15/h2,6-9,11-13,17H,4,10H2,1,3H3,(H,20,21)(H,22,23)/t13?,17-/m1/s1
InChIKeySTCGTGJPXAWLCC-LRHAYUFXSA-N
MW339.40 g/mol
LogP2.07
Rot. Bonds7

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

butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 176831019) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namebutan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID176831019
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namebutan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC(C)CC)cc1
InChIInChI=1S/C19H21N3O3/c1-4-13(3)25-19(24)17(10-16-11-20-12-21-16)22-18(23)15-8-6-14(5-2)7-9-15/h2,6-9,11-13,17H,4,10H2,1,3H3,(H,20,21)(H,22,23)/t13?,17-/m1/s1
InChIKeySTCGTGJPXAWLCC-LRHAYUFXSA-N
XLogP2.07
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831122
methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176830997
methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831201
methyl (2R)-2-[(4-ethynyl-3,5-dihydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831096
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831065
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831144
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
methyl (2R)-2-[(4-ethynyl-2,6-dinitrobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831141
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 176831019) is butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is C#Cc1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC(C)CC)cc1.
What is the InChIKey of butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is STCGTGJPXAWLCC-LRHAYUFXSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-4-13(3)25-19(24)17(10-16-11-20-12-21-16)22-18(23)15-8-6-14(5-2)7-9-15/h2,6-9,11-13,17H,4,10H2,1,3H3,(H,20,21)(H,22,23)/t13?,17-/m1/s1.
What are the key properties of butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 339.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 176831019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).