methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate

C15H21NO4 — CID 79198729

IUPACmethyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCCCO
InChIInChI=1S/C15H21NO4/c1-20-15(19)13(11-12-7-3-2-4-8-12)16-14(18)9-5-6-10-17/h2-4,7-8,13,17H,5-6,9-11H2,1H3,(H,16,18)
InChIKeyAAXPSPHLOOIIFC-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.05
Rot. Bonds8

About methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate

methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate (PubChem CID 79198729) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
PubChem CID79198729
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCCCO
InChIInChI=1S/C15H21NO4/c1-20-15(19)13(11-12-7-3-2-4-8-12)16-14(18)9-5-6-10-17/h2-4,7-8,13,17H,5-6,9-11H2,1H3,(H,16,18)
InChIKeyAAXPSPHLOOIIFC-UHFFFAOYSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate
CID 102262378
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate (CID 79198729) is methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCCCO.
What is the InChIKey of methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate?
The InChIKey is AAXPSPHLOOIIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-20-15(19)13(11-12-7-3-2-4-8-12)16-14(18)9-5-6-10-17/h2-4,7-8,13,17H,5-6,9-11H2,1H3,(H,16,18).
What are the key properties of methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate?
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate has a molecular weight of 279.34 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 79198729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).