(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid

C28H36N2O5 — CID 59571323

IUPAC(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)CCCCN(C)C1
InChIInChI=1S/C28H36N2O5/c1-5-28(15-6-7-16-30(4)18-28)22-9-8-10-23(17-22)35-27(34)21-13-11-20(12-14-21)25(31)29-24(19(2)3)26(32)33/h8-14,17,19,24H,5-7,15-16,18H2,1-4H3,(H,29,31)(H,32,33)/t24-,28?/m0/s1
InChIKeyJCDKRJQXJRPGHF-ZZDYIDRTSA-N
MW480.61 g/mol
LogP4.51
Rot. Bonds8

About (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid (PubChem CID 59571323) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
PubChem CID59571323
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)CCCCN(C)C1
InChIInChI=1S/C28H36N2O5/c1-5-28(15-6-7-16-30(4)18-28)22-9-8-10-23(17-22)35-27(34)21-13-11-20(12-14-21)25(31)29-24(19(2)3)26(32)33/h8-14,17,19,24H,5-7,15-16,18H2,1-4H3,(H,29,31)(H,32,33)/t24-,28?/m0/s1
InChIKeyJCDKRJQXJRPGHF-ZZDYIDRTSA-N
XLogP4.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
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-[[(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-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
CID 160788410
2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 89014136
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
(4-formylphenyl) 4-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]benzoate
CID 88911673
(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
(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 24864009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid (CID 59571323) is (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid is CCC1(c2cccc(OC(=O)c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)CCCCN(C)C1.
What is the InChIKey of (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is JCDKRJQXJRPGHF-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-28(15-6-7-16-30(4)18-28)22-9-8-10-23(17-22)35-27(34)21-13-11-20(12-14-21)25(31)29-24(19(2)3)26(32)33/h8-14,17,19,24H,5-7,15-16,18H2,1-4H3,(H,29,31)(H,32,33)/t24-,28?/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).