(4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

C28H39NO4 — CID 57339618

IUPAC(4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESCC(C)COc1ccc(C[C@H](CCC(=O)O)NC(=O)CCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H39NO4/c1-22(2)21-33-26-17-14-24(15-18-26)20-25(16-19-28(31)32)29-27(30)13-9-4-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-12,14-15,17-18,22,25H,3-4,6,9-10,13,16,19-21H2,1-2H3,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyGVECLILOFSIOPA-VWLOTQADSA-N
MW453.62 g/mol
LogP5.81
Rot. Bonds16

About (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

(4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (PubChem CID 57339618) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
PubChem CID57339618
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name(4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESCC(C)COc1ccc(C[C@H](CCC(=O)O)NC(=O)CCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H39NO4/c1-22(2)21-33-26-17-14-24(15-18-26)20-25(16-19-28(31)32)29-27(30)13-9-4-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-12,14-15,17-18,22,25H,3-4,6,9-10,13,16,19-21H2,1-2H3,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyGVECLILOFSIOPA-VWLOTQADSA-N
XLogP5.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]butanoate
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4-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]butanoic acid
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N-[(2s,3r)-3-Amino-2-Hydroxy-4-(4-Methoxyphenyl)butanoyl]-L-Leucine
CID 12945733
4-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]butyl acetate
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CID 23644581
N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
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(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (CID 57339618) is (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is CC(C)COc1ccc(C[C@H](CCC(=O)O)NC(=O)CCCCCCc2ccccc2)cc1.
What is the InChIKey of (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The InChIKey is GVECLILOFSIOPA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39NO4/c1-22(2)21-33-26-17-14-24(15-18-26)20-25(16-19-28(31)32)29-27(30)13-9-4-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-12,14-15,17-18,22,25H,3-4,6,9-10,13,16,19-21H2,1-2H3,(H,29,30)(H,31,32)/t25-/m0/s1.
What are the key properties of (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
(4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid has a molecular weight of 453.62 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-(2-methylpropoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is sourced from PubChem (CID 57339618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).