but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate

C16H19NO3 — CID 130211286

IUPACbut-2-ynyl 3-phenyl-3-(propanoylamino)propanoate
SMILESCC#CCOC(=O)CC(NC(=O)CC)c1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-5-11-20-16(19)12-14(17-15(18)4-2)13-9-7-6-8-10-13/h6-10,14H,4,11-12H2,1-2H3,(H,17,18)
InChIKeyPGRXVTKGFUYLRK-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.21
Rot. Bonds6

About but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate

but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate (PubChem CID 130211286) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate.

Molecular Properties

Compound Namebut-2-ynyl 3-phenyl-3-(propanoylamino)propanoate
PubChem CID130211286
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebut-2-ynyl 3-phenyl-3-(propanoylamino)propanoate
SMILESCC#CCOC(=O)CC(NC(=O)CC)c1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-5-11-20-16(19)12-14(17-15(18)4-2)13-9-7-6-8-10-13/h6-10,14H,4,11-12H2,1-2H3,(H,17,18)
InChIKeyPGRXVTKGFUYLRK-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
N-[(1S)-1,3-diphenylpropyl]propanamide
CID 138984444
(3,3-diphenylpropanoylamino) propanoate
CID 174383570
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate?
The IUPAC name of but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate (CID 130211286) is but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate.
What is the SMILES notation for but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate?
The canonical SMILES for but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate is CC#CCOC(=O)CC(NC(=O)CC)c1ccccc1.
What is the InChIKey of but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate?
The InChIKey is PGRXVTKGFUYLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-5-11-20-16(19)12-14(17-15(18)4-2)13-9-7-6-8-10-13/h6-10,14H,4,11-12H2,1-2H3,(H,17,18).
What are the key properties of but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate?
but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate has a molecular weight of 273.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate is sourced from PubChem (CID 130211286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).