methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate

C15H21NO3 — CID 94017394

IUPACmethyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
SMILESCCCCC(=O)N[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-4-10-14(17)16-13(11-15(18)19-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyXCFDAFIJWNWETO-ZDUSSCGKSA-N
MW263.34 g/mol
LogP2.60
Rot. Bonds7

About methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate

methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate (PubChem CID 94017394) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
PubChem CID94017394
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
SMILESCCCCC(=O)N[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-4-10-14(17)16-13(11-15(18)19-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyXCFDAFIJWNWETO-ZDUSSCGKSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
N-(1,2-diphenylethyl)pentanamide
CID 134014505
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate (CID 94017394) is methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate is CCCCC(=O)N[C@@H](CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate?
The InChIKey is XCFDAFIJWNWETO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-10-14(17)16-13(11-15(18)19-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate?
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 94017394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).