methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate

C15H17NO3 — CID 101205649

IUPACmethyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
SMILESC#CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C15H17NO3/c1-3-4-10-14(17)16-13(15(18)19-2)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,16,17)/t13-/m0/s1
InChIKeyQZYROFDZSMCYKW-ZDUSSCGKSA-N
MW259.30 g/mol
LogP1.30
Rot. Bonds6

About methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate

methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate (PubChem CID 101205649) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
PubChem CID101205649
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namemethyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
SMILESC#CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C15H17NO3/c1-3-4-10-14(17)16-13(15(18)19-2)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,16,17)/t13-/m0/s1
InChIKeyQZYROFDZSMCYKW-ZDUSSCGKSA-N
XLogP1.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.30
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 (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate
CID 102262378
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate (CID 101205649) is methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate is C#CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate?
The InChIKey is QZYROFDZSMCYKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-4-10-14(17)16-13(15(18)19-2)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate?
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate has a molecular weight of 259.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate is sourced from PubChem (CID 101205649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).