2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid

C30H40N2O5 — CID 89014136

IUPAC2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)C[C@@H](C(=O)NC(C(=O)O)C(C)C)c3ccccc3)c2)CCCCN(C)C1
InChIInChI=1S/C30H40N2O5/c1-5-30(16-9-10-17-32(4)20-30)23-14-11-15-24(18-23)37-26(33)19-25(22-12-7-6-8-13-22)28(34)31-27(21(2)3)29(35)36/h6-8,11-15,18,21,25,27H,5,9-10,16-17,19-20H2,1-4H3,(H,31,34)(H,35,36)/t25-,27?,30?/m1/s1
InChIKeyFNJCHJSWHCCBEX-WUXOVTSDSA-N
MW508.66 g/mol
LogP4.75
Rot. Bonds10

About 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid

2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 89014136) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID89014136
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)C[C@@H](C(=O)NC(C(=O)O)C(C)C)c3ccccc3)c2)CCCCN(C)C1
InChIInChI=1S/C30H40N2O5/c1-5-30(16-9-10-17-32(4)20-30)23-14-11-15-24(18-23)37-26(33)19-25(22-12-7-6-8-13-22)28(34)31-27(21(2)3)29(35)36/h6-8,11-15,18,21,25,27H,5,9-10,16-17,19-20H2,1-4H3,(H,31,34)(H,35,36)/t25-,27?,30?/m1/s1
InChIKeyFNJCHJSWHCCBEX-WUXOVTSDSA-N
XLogP4.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
CID 59571337
(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
CID 59571459
(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
CID 59571323
2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid
CID 89014178
(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
CID 160788410
ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
CID 88985899
2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid
CID 91258928
(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid
CID 58110417
3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
CID 89023249
4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
CID 57384167
[3-(3-ethyl-1-methylazepan-3-yl)phenyl] N-[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-oxohexyl]carbamate
CID 88990334

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid (CID 89014136) is 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid is CCC1(c2cccc(OC(=O)C[C@@H](C(=O)NC(C(=O)O)C(C)C)c3ccccc3)c2)CCCCN(C)C1.
What is the InChIKey of 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FNJCHJSWHCCBEX-WUXOVTSDSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-5-30(16-9-10-17-32(4)20-30)23-14-11-15-24(18-23)37-26(33)19-25(22-12-7-6-8-13-22)28(34)31-27(21(2)3)29(35)36/h6-8,11-15,18,21,25,27H,5,9-10,16-17,19-20H2,1-4H3,(H,31,34)(H,35,36)/t25-,27?,30?/m1/s1.
What are the key properties of 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid?
2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 508.66 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 89014136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).